GENERAL INFO

Title: 000144546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 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: -269.775757270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 1.2560 -0.0003 1.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0763 -38.9001 -42.2709 0.0008 0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -269.775757270 Eh
Zero-point correction 0.097325 Eh
Thermal correction to Energy 0.104638 Eh
Thermal correction to Enthalpy 0.105583 Eh
Thermal correction to Gibbs Free Energy 0.066401 Eh
Sum of electronic and zero-point Energies -269.678433 Eh
Sum of electronic and thermal Energies -269.671119 Eh
Sum of electronic and thermal Enthalpies -269.670175 Eh
Sum of electronic and thermal Free Energies -269.709357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.2560 0.0003 1.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0763 -39.1179 -42.2709 0.0016 0.0007 -0.0001

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