GENERAL INFO

Title: PR3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34973
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C7H6
Calculation type: Geometry optimization Minimum
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -270.158876836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0822 -2.9310 -0.7035 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2665 -43.9154 -45.3325 -2.2245 -0.8706 -1.0466

JOB |

Energies

Energy Value Units
SCF Done: -270.158876836 Eh
Zero-point correction 0.102971 Eh
Thermal correction to Energy 0.108817 Eh
Thermal correction to Enthalpy 0.109760 Eh
Thermal correction to Gibbs Free Energy 0.073598 Eh
Sum of electronic and zero-point Energies -270.055906 Eh
Sum of electronic and thermal Energies -270.050060 Eh
Sum of electronic and thermal Enthalpies -270.049116 Eh
Sum of electronic and thermal Free Energies -270.085279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0822 -2.9310 -0.7035 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2665 -43.9154 -45.3325 -2.2245 -0.8706 -1.0466

JOB |

Energies

Energy Value Units
SCF Done: -268.512002526 Eh

alpha-alpha T2 = 0.5076557472e-01 E2 = -0.1342814543e+00
alpha-beta T2 = 0.2849754679e+00 E2 = -0.8256306832e+00
beta-beta T2 = 0.5076557472e-01 E2 = -0.1342814543e+00
ANorm 0.1177500156e+01
E2 -0.1094193592e+01
EUMP2 -0.26960619611809e+03
Energy Value Units
HF -268.5120025 Eh
MP2 -269.6061961 Eh
MP3 -269.6380291 Eh
MP4D -269.664722 Eh
MP4DQ -269.6267585 Eh
MP4SDQ -269.6381395 Eh
CCSD -269.639727 Eh
CCSD(T) -269.7062157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1715 -3.3200 -0.6621 3.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1167 -45.3794 -45.7257 -2.4270 -1.0086 -0.9293

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