GENERAL INFO

Title: 000141330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73439
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: -269.871941412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1187 0.0000 -0.0001 1.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9534 -39.1256 -43.7309 0.0004 -0.0002 -0.6820

JOB |

Energies

Energy Value Units
SCF Done: -269.871918967 Eh
Zero-point correction 0.100334 Eh
Thermal correction to Energy 0.106440 Eh
Thermal correction to Enthalpy 0.107384 Eh
Thermal correction to Gibbs Free Energy 0.070528 Eh
Sum of electronic and zero-point Energies -269.771585 Eh
Sum of electronic and thermal Energies -269.765479 Eh
Sum of electronic and thermal Enthalpies -269.764535 Eh
Sum of electronic and thermal Free Energies -269.801391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1188 -0.0001 0.0001 1.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9867 -39.0273 -43.8292 -0.0005 0.0001 0.0049

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