GENERAL INFO

Title: 000110629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88949
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: -462.842797026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2913 -0.9433 0.7666 1.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0904 -62.3645 -64.5851 5.9531 -3.8347 -4.2926

JOB |

Energies

Energy Value Units
SCF Done: -462.842786832 Eh
Zero-point correction 0.189779 Eh
Thermal correction to Energy 0.200717 Eh
Thermal correction to Enthalpy 0.201661 Eh
Thermal correction to Gibbs Free Energy 0.152418 Eh
Sum of electronic and zero-point Energies -462.653008 Eh
Sum of electronic and thermal Energies -462.642070 Eh
Sum of electronic and thermal Enthalpies -462.641125 Eh
Sum of electronic and thermal Free Energies -462.690369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3800 -1.1807 0.1525 1.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1947 -57.9461 -67.8360 6.4350 0.0096 -0.5707

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