GENERAL INFO

Title: 000020359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14914
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: -503.523774855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6677 0.8679 -0.0352 1.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0505 -66.0492 -72.8806 -5.7564 1.9655 2.2435

JOB |

Energies

Energy Value Units
SCF Done: -503.523783673 Eh
Zero-point correction 0.256020 Eh
Thermal correction to Energy 0.269203 Eh
Thermal correction to Enthalpy 0.270148 Eh
Thermal correction to Gibbs Free Energy 0.215546 Eh
Sum of electronic and zero-point Energies -503.267763 Eh
Sum of electronic and thermal Energies -503.254580 Eh
Sum of electronic and thermal Enthalpies -503.253636 Eh
Sum of electronic and thermal Free Energies -503.308238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6547 -0.8557 0.1985 1.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1092 -65.2485 -73.5149 5.3487 -3.0065 0.7664

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