GENERAL INFO

Title: 000138211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70370
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: -462.836497181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2756 0.8771 -0.1569 1.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0913 -63.9771 -66.9180 -0.0769 -3.1853 0.2923

JOB |

Energies

Energy Value Units
SCF Done: -462.836502274 Eh
Zero-point correction 0.190255 Eh
Thermal correction to Energy 0.201069 Eh
Thermal correction to Enthalpy 0.202013 Eh
Thermal correction to Gibbs Free Energy 0.153221 Eh
Sum of electronic and zero-point Energies -462.646247 Eh
Sum of electronic and thermal Energies -462.635433 Eh
Sum of electronic and thermal Enthalpies -462.634489 Eh
Sum of electronic and thermal Free Energies -462.683281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3222 -0.8148 -0.1003 1.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3694 -64.2485 -66.5656 -1.3101 2.9548 1.0283

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