GENERAL INFO

Title: 000228125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142597
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: -462.855925810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5248 1.8526 -0.0259 1.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2135 -59.2830 -68.0641 6.0125 0.0929 0.0227

JOB |

Energies

Energy Value Units
SCF Done: -462.855919030 Eh
Zero-point correction 0.192725 Eh
Thermal correction to Energy 0.201823 Eh
Thermal correction to Enthalpy 0.202767 Eh
Thermal correction to Gibbs Free Energy 0.158445 Eh
Sum of electronic and zero-point Energies -462.663194 Eh
Sum of electronic and thermal Energies -462.654096 Eh
Sum of electronic and thermal Enthalpies -462.653152 Eh
Sum of electronic and thermal Free Energies -462.697474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4883 -1.8627 0.0001 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9494 -59.7813 -68.0653 -5.9911 -0.0005 0.0001

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