GENERAL INFO

Title: MIN23
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35013
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.729509067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2451 -2.2422 0.0000 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1292 -54.3719 -55.7056 -0.9703 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.729509067 Eh
Zero-point correction 0.129114 Eh
Thermal correction to Energy 0.135450 Eh
Thermal correction to Enthalpy 0.136394 Eh
Thermal correction to Gibbs Free Energy 0.098654 Eh
Sum of electronic and zero-point Energies -363.600395 Eh
Sum of electronic and thermal Energies -363.594059 Eh
Sum of electronic and thermal Enthalpies -363.593115 Eh
Sum of electronic and thermal Free Energies -363.630855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2451 -2.2422 0.0000 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1292 -54.3719 -55.7056 -0.9703 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.546521444 Eh

alpha-alpha T2 = 0.6660751457e-01 E2 = -0.1860541255e+00
alpha-beta T2 = 0.3634613837e+00 E2 = -0.1102887588e+01
beta-beta T2 = 0.6660751457e-01 E2 = -0.1860541255e+00
ANorm 0.1223387270e+01
E2 -0.1474995839e+01
EUMP2 -0.36302151728307e+03
Energy Value Units
HF -361.5465214 Eh
MP2 -363.0215173 Eh
MP3 -363.0481869 Eh
MP4D -363.0837849 Eh
MP4DQ -363.0343247 Eh
MP4SDQ -363.0486929 Eh
CCSD -363.0471834 Eh
CCSD(T) -363.1309912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 -2.5788 0.0000 2.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4156 -55.1162 -56.3909 -1.5563 0.0000 0.0000

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