GENERAL INFO

Title: 000147393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78059
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: -463.066591344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1208 -0.6008 1.6766 2.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1023 -66.1150 -57.1675 2.9289 -4.0173 -2.8436

JOB |

Energies

Energy Value Units
SCF Done: -463.066578139 Eh
Zero-point correction 0.206774 Eh
Thermal correction to Energy 0.217302 Eh
Thermal correction to Enthalpy 0.218246 Eh
Thermal correction to Gibbs Free Energy 0.171210 Eh
Sum of electronic and zero-point Energies -462.859804 Eh
Sum of electronic and thermal Energies -462.849277 Eh
Sum of electronic and thermal Enthalpies -462.848332 Eh
Sum of electronic and thermal Free Energies -462.895368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0923 0.6220 1.7044 2.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6053 -66.1492 -57.3607 2.9530 4.0998 2.7791

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