GENERAL INFO

Title: 000080602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50533
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: -463.092804353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0731 1.4308 0.3367 1.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3321 -57.1304 -72.8968 -0.3998 4.8627 3.4303

JOB |

Energies

Energy Value Units
SCF Done: -463.092748294 Eh
Zero-point correction 0.203090 Eh
Thermal correction to Energy 0.215690 Eh
Thermal correction to Enthalpy 0.216634 Eh
Thermal correction to Gibbs Free Energy 0.162088 Eh
Sum of electronic and zero-point Energies -462.889659 Eh
Sum of electronic and thermal Energies -462.877058 Eh
Sum of electronic and thermal Enthalpies -462.876114 Eh
Sum of electronic and thermal Free Energies -462.930660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1396 0.6318 1.3217 1.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9723 -70.5836 -60.1156 -5.7429 1.9642 5.4500

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