GENERAL INFO

Title: 000089313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58140
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: -462.871173757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1391 -1.3856 -0.3124 1.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6168 -64.2867 -68.4638 -5.3847 -1.8744 1.1349

JOB |

Energies

Energy Value Units
SCF Done: -462.871173458 Eh
Zero-point correction 0.192561 Eh
Thermal correction to Energy 0.202313 Eh
Thermal correction to Enthalpy 0.203258 Eh
Thermal correction to Gibbs Free Energy 0.158036 Eh
Sum of electronic and zero-point Energies -462.678612 Eh
Sum of electronic and thermal Energies -462.668860 Eh
Sum of electronic and thermal Enthalpies -462.667916 Eh
Sum of electronic and thermal Free Energies -462.713137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1413 1.3823 0.3260 1.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6473 -64.2111 -68.4480 5.4348 1.9536 1.1711

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