GENERAL INFO

Title: 000062148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.530707944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4555 -0.5510 -1.3132 3.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4111 -69.2460 -70.5841 -4.0643 -1.3282 4.0066

JOB |

Energies

Energy Value Units
SCF Done: -503.530743251 Eh
Zero-point correction 0.254618 Eh
Thermal correction to Energy 0.268959 Eh
Thermal correction to Enthalpy 0.269903 Eh
Thermal correction to Gibbs Free Energy 0.212230 Eh
Sum of electronic and zero-point Energies -503.276125 Eh
Sum of electronic and thermal Energies -503.261785 Eh
Sum of electronic and thermal Enthalpies -503.260840 Eh
Sum of electronic and thermal Free Energies -503.318513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4824 0.6993 -1.1630 3.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3155 -67.9442 -71.8171 -3.8893 0.5523 -3.6826

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