GENERAL INFO

Title: 000228873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.862213216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 -1.3037 -1.7198 2.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5373 -61.7489 -69.3449 3.8060 8.9353 -1.9214

JOB |

Energies

Energy Value Units
SCF Done: -462.862181287 Eh
Zero-point correction 0.193412 Eh
Thermal correction to Energy 0.202930 Eh
Thermal correction to Enthalpy 0.203874 Eh
Thermal correction to Gibbs Free Energy 0.158591 Eh
Sum of electronic and zero-point Energies -462.668769 Eh
Sum of electronic and thermal Energies -462.659251 Eh
Sum of electronic and thermal Enthalpies -462.658307 Eh
Sum of electronic and thermal Free Energies -462.703590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 1.5174 1.5346 2.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5796 -62.1699 -68.8844 -4.6438 -8.0812 -2.6681

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