GENERAL INFO

Title: 000225383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.522759582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6677 0.1905 2.3665 2.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4353 -66.5108 -70.1227 -6.0942 2.6880 2.2265

JOB |

Energies

Energy Value Units
SCF Done: -503.522746064 Eh
Zero-point correction 0.257794 Eh
Thermal correction to Energy 0.270254 Eh
Thermal correction to Enthalpy 0.271198 Eh
Thermal correction to Gibbs Free Energy 0.219952 Eh
Sum of electronic and zero-point Energies -503.264952 Eh
Sum of electronic and thermal Energies -503.252492 Eh
Sum of electronic and thermal Enthalpies -503.251548 Eh
Sum of electronic and thermal Free Energies -503.302794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6891 0.2434 2.3556 2.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7668 -66.2061 -70.1244 -5.8960 2.8267 1.9673

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