GENERAL INFO

Title: 000141993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72942
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: -269.780642344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6903 0.0003 0.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2935 -41.2634 -40.2405 0.0000 -3.7387 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -269.780640350 Eh
Zero-point correction 0.097514 Eh
Thermal correction to Energy 0.104827 Eh
Thermal correction to Enthalpy 0.105771 Eh
Thermal correction to Gibbs Free Energy 0.066396 Eh
Sum of electronic and zero-point Energies -269.683127 Eh
Sum of electronic and thermal Energies -269.675814 Eh
Sum of electronic and thermal Enthalpies -269.674869 Eh
Sum of electronic and thermal Free Energies -269.714244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.6904 -0.0001 0.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1445 -41.3264 -40.3894 0.0011 -3.6563 0.0001

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