GENERAL INFO

Title: 000077193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
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: -462.878911437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9812 -2.6367 -0.0004 3.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0253 -63.6897 -67.9546 -9.5814 -0.0031 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -462.878930187 Eh
Zero-point correction 0.189456 Eh
Thermal correction to Energy 0.200851 Eh
Thermal correction to Enthalpy 0.201795 Eh
Thermal correction to Gibbs Free Energy 0.152296 Eh
Sum of electronic and zero-point Energies -462.689475 Eh
Sum of electronic and thermal Energies -462.678079 Eh
Sum of electronic and thermal Enthalpies -462.677135 Eh
Sum of electronic and thermal Free Energies -462.726634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8994 -2.7266 -0.0004 3.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5718 -64.2584 -67.9548 -9.5967 -0.0035 -0.0012

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