GENERAL INFO

Title: 000074196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42504
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: -463.092307428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0064 -1.1310 1.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7286 -67.8914 -59.3436 21.5256 -0.1571 0.0888

JOB |

Energies

Energy Value Units
SCF Done: -463.092318537 Eh
Zero-point correction 0.202284 Eh
Thermal correction to Energy 0.215191 Eh
Thermal correction to Enthalpy 0.216135 Eh
Thermal correction to Gibbs Free Energy 0.160865 Eh
Sum of electronic and zero-point Energies -462.890035 Eh
Sum of electronic and thermal Energies -462.877128 Eh
Sum of electronic and thermal Enthalpies -462.876184 Eh
Sum of electronic and thermal Free Energies -462.931454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0019 1.1311 1.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7001 -68.9205 -59.1530 -21.3777 -0.0053 0.0024

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