GENERAL INFO

Title: 000136294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10
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: -348.346313194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2046 0.0000 0.0000 0.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3014 -52.4314 -52.4131 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.346313194 Eh
Zero-point correction 0.161393 Eh
Thermal correction to Energy 0.166664 Eh
Thermal correction to Enthalpy 0.167608 Eh
Thermal correction to Gibbs Free Energy 0.132279 Eh
Sum of electronic and zero-point Energies -348.184920 Eh
Sum of electronic and thermal Energies -348.179649 Eh
Sum of electronic and thermal Enthalpies -348.178705 Eh
Sum of electronic and thermal Free Energies -348.214035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 0.0000 0.0000 0.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3043 -52.4314 -52.4131 0.0000 0.0000 0.0000

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