GENERAL INFO

Title: PR193
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35047
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: -270.158876924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0824 2.9288 0.7033 3.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2684 -43.9116 -45.3332 2.2226 0.8700 -1.0471

JOB |

Energies

Energy Value Units
SCF Done: -270.158876924 Eh
Zero-point correction 0.102970 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 -270.049117 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
-0.0824 2.9288 0.7033 3.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2685 -43.9116 -45.3332 2.2226 0.8700 -1.0471

JOB |

Energies

Energy Value Units
SCF Done: -268.511989716 Eh

alpha-alpha T2 = 0.5076537737e-01 E2 = -0.1342823933e+00
alpha-beta T2 = 0.2849762759e+00 E2 = -0.8256334751e+00
beta-beta T2 = 0.5076537737e-01 E2 = -0.1342823933e+00
ANorm 0.1177500331e+01
E2 -0.1094198262e+01
EUMP2 -0.26960618797779e+03
Energy Value Units
HF -268.5119897 Eh
MP2 -269.606188 Eh
MP3 -269.6380204 Eh
MP4D -269.6647138 Eh
MP4DQ -269.6267503 Eh
MP4SDQ -269.6381332 Eh
CCSD -269.6397267 Eh
CCSD(T) -269.7062239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1712 3.3189 0.6620 3.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1169 -45.3782 -45.7259 2.4254 1.0082 -0.9304

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