GENERAL INFO

Title: 000138391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72160
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: -348.365575319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0611 0.0000 0.0621 0.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0385 -50.1281 -54.0364 -0.0006 2.3594 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -348.365556609 Eh
Zero-point correction 0.160133 Eh
Thermal correction to Energy 0.166487 Eh
Thermal correction to Enthalpy 0.167431 Eh
Thermal correction to Gibbs Free Energy 0.129991 Eh
Sum of electronic and zero-point Energies -348.205424 Eh
Sum of electronic and thermal Energies -348.199070 Eh
Sum of electronic and thermal Enthalpies -348.198125 Eh
Sum of electronic and thermal Free Energies -348.235566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0592 0.0000 -0.0636 0.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8895 -50.1281 -54.1808 0.0001 -2.3524 0.0001

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