GENERAL INFO

Title: 000148384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80268
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: -462.800286247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1493 0.8982 -0.0196 8.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8563 -57.9099 -71.3960 -3.5120 0.0309 -0.0463

JOB |

Energies

Energy Value Units
SCF Done: -462.800286202 Eh
Zero-point correction 0.186074 Eh
Thermal correction to Energy 0.198503 Eh
Thermal correction to Enthalpy 0.199447 Eh
Thermal correction to Gibbs Free Energy 0.146673 Eh
Sum of electronic and zero-point Energies -462.614213 Eh
Sum of electronic and thermal Energies -462.601783 Eh
Sum of electronic and thermal Enthalpies -462.600839 Eh
Sum of electronic and thermal Free Energies -462.653613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1434 0.9503 0.0004 8.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0958 -57.9553 -71.3961 -3.8135 0.0009 0.0002

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