GENERAL INFO

Title: 000141994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72940
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: -269.835029503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1154 0.0000 -0.0002 0.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3662 -37.6184 -44.4730 0.0001 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -269.835029503 Eh
Zero-point correction 0.101571 Eh
Thermal correction to Energy 0.106897 Eh
Thermal correction to Enthalpy 0.107841 Eh
Thermal correction to Gibbs Free Energy 0.072893 Eh
Sum of electronic and zero-point Energies -269.733458 Eh
Sum of electronic and thermal Energies -269.728133 Eh
Sum of electronic and thermal Enthalpies -269.727189 Eh
Sum of electronic and thermal Free Energies -269.762136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1154 0.0000 0.0002 0.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3763 -37.6184 -44.4730 0.0000 0.0003 -0.0009

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