GENERAL INFO

Title: 000062568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44234
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: -463.096239220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3459 -1.6249 0.4290 2.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0691 -66.4827 -62.3883 1.9455 -2.0190 1.2895

JOB |

Energies

Energy Value Units
SCF Done: -463.096253091 Eh
Zero-point correction 0.204526 Eh
Thermal correction to Energy 0.216737 Eh
Thermal correction to Enthalpy 0.217681 Eh
Thermal correction to Gibbs Free Energy 0.164837 Eh
Sum of electronic and zero-point Energies -462.891727 Eh
Sum of electronic and thermal Energies -462.879516 Eh
Sum of electronic and thermal Enthalpies -462.878572 Eh
Sum of electronic and thermal Free Energies -462.931416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2469 1.7052 -0.4175 2.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0953 -66.9299 -62.3394 -1.3673 2.0897 1.4454

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