GENERAL INFO

Title: 000033659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.063932940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6586 -0.6796 -0.0241 0.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0595 -66.0886 -70.6867 1.5173 1.7742 -0.9661

JOB |

Energies

Energy Value Units
SCF Done: -464.063937330 Eh
Zero-point correction 0.213315 Eh
Thermal correction to Energy 0.224811 Eh
Thermal correction to Enthalpy 0.225756 Eh
Thermal correction to Gibbs Free Energy 0.176409 Eh
Sum of electronic and zero-point Energies -463.850622 Eh
Sum of electronic and thermal Energies -463.839126 Eh
Sum of electronic and thermal Enthalpies -463.838182 Eh
Sum of electronic and thermal Free Energies -463.887528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5135 -0.7949 0.0278 0.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0955 -64.9522 -70.5716 -3.6381 2.2416 0.5798

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