GENERAL INFO

Title: 000102820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81751
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: -503.555500359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8266 -0.8113 1.5163 1.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8793 -70.2658 -72.4848 2.4179 -3.4041 3.2792

JOB |

Energies

Energy Value Units
SCF Done: -503.555500993 Eh
Zero-point correction 0.254372 Eh
Thermal correction to Energy 0.268783 Eh
Thermal correction to Enthalpy 0.269727 Eh
Thermal correction to Gibbs Free Energy 0.211501 Eh
Sum of electronic and zero-point Energies -503.301129 Eh
Sum of electronic and thermal Energies -503.286718 Eh
Sum of electronic and thermal Enthalpies -503.285774 Eh
Sum of electronic and thermal Free Energies -503.344000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 0.7588 -1.5563 1.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8229 -70.0921 -72.8500 -2.3035 3.3652 3.2898

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