GENERAL INFO

Title: 000007529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4327
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: -348.451900079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6394 -0.2405 -0.0483 0.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6861 -47.4839 -59.5162 0.5942 0.0695 -0.5081

JOB |

Energies

Energy Value Units
SCF Done: -348.451898443 Eh
Zero-point correction 0.158137 Eh
Thermal correction to Energy 0.166826 Eh
Thermal correction to Enthalpy 0.167771 Eh
Thermal correction to Gibbs Free Energy 0.123880 Eh
Sum of electronic and zero-point Energies -348.293762 Eh
Sum of electronic and thermal Energies -348.285072 Eh
Sum of electronic and thermal Enthalpies -348.284128 Eh
Sum of electronic and thermal Free Energies -348.328019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 -0.2136 0.0618 0.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6739 -47.5205 -59.5405 -0.5728 0.1252 -0.0246

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