GENERAL INFO

Title: 000012500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12726
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: -348.452683439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 0.1173 -0.0049 0.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5640 -47.6005 -59.5134 0.4482 -0.0176 -0.6980

JOB |

Energies

Energy Value Units
SCF Done: -348.452685606 Eh
Zero-point correction 0.158649 Eh
Thermal correction to Energy 0.167087 Eh
Thermal correction to Enthalpy 0.168031 Eh
Thermal correction to Gibbs Free Energy 0.125132 Eh
Sum of electronic and zero-point Energies -348.294036 Eh
Sum of electronic and thermal Energies -348.285598 Eh
Sum of electronic and thermal Enthalpies -348.284654 Eh
Sum of electronic and thermal Free Energies -348.327553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6076 0.1203 0.0017 0.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7081 -47.5583 -59.5543 0.4366 0.0119 -0.0056

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