GENERAL INFO

Title: 000097732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2
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: -463.090378580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9585 -1.5366 1.1250 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2482 -63.3592 -62.7865 -4.9052 0.2897 1.6609

JOB |

Energies

Energy Value Units
SCF Done: -463.090396998 Eh
Zero-point correction 0.203340 Eh
Thermal correction to Energy 0.215699 Eh
Thermal correction to Enthalpy 0.216643 Eh
Thermal correction to Gibbs Free Energy 0.164412 Eh
Sum of electronic and zero-point Energies -462.887057 Eh
Sum of electronic and thermal Energies -462.874698 Eh
Sum of electronic and thermal Enthalpies -462.873754 Eh
Sum of electronic and thermal Free Energies -462.925985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8410 1.4637 1.3023 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4854 -63.8944 -63.4562 -3.7952 -1.3208 -1.8227

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