GENERAL INFO

Title: 000250507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.059457228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3419 -0.4033 -1.7261 1.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4757 -61.8970 -71.1946 0.6447 -4.3721 -2.4515

JOB |

Energies

Energy Value Units
SCF Done: -464.059421279 Eh
Zero-point correction 0.213059 Eh
Thermal correction to Energy 0.224511 Eh
Thermal correction to Enthalpy 0.225455 Eh
Thermal correction to Gibbs Free Energy 0.175933 Eh
Sum of electronic and zero-point Energies -463.846362 Eh
Sum of electronic and thermal Energies -463.834910 Eh
Sum of electronic and thermal Enthalpies -463.833966 Eh
Sum of electronic and thermal Free Energies -463.883488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0732 0.2566 1.7859 1.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6522 -61.7926 -70.1930 -1.1041 5.0454 -1.3612

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