GENERAL INFO

Title: 000012161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6599
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: -348.452043191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8191 0.0042 -0.0624 0.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4117 -47.6752 -59.5214 0.3975 0.0924 -0.4837

JOB |

Energies

Energy Value Units
SCF Done: -348.452043754 Eh
Zero-point correction 0.158003 Eh
Thermal correction to Energy 0.165838 Eh
Thermal correction to Enthalpy 0.166783 Eh
Thermal correction to Gibbs Free Energy 0.125466 Eh
Sum of electronic and zero-point Energies -348.294041 Eh
Sum of electronic and thermal Energies -348.286205 Eh
Sum of electronic and thermal Enthalpies -348.285261 Eh
Sum of electronic and thermal Free Energies -348.326578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8189 0.0047 0.0639 0.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4721 -47.6534 -59.5367 -0.3797 0.1573 -0.0014

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