GENERAL INFO

Title: 000072855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45439
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: -464.066816062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7959 -1.4820 0.0533 1.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4931 -67.6717 -70.7982 1.9572 -0.0373 -0.1376

JOB |

Energies

Energy Value Units
SCF Done: -464.066810619 Eh
Zero-point correction 0.212014 Eh
Thermal correction to Energy 0.224010 Eh
Thermal correction to Enthalpy 0.224955 Eh
Thermal correction to Gibbs Free Energy 0.173603 Eh
Sum of electronic and zero-point Energies -463.854797 Eh
Sum of electronic and thermal Energies -463.842800 Eh
Sum of electronic and thermal Enthalpies -463.841856 Eh
Sum of electronic and thermal Free Energies -463.893207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8181 1.4699 0.0507 1.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3327 -67.8145 -70.7984 1.8274 0.0496 0.1328

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