GENERAL INFO

Title: 000237452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144486
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: -503.525202412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 0.0259 -0.5393 1.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0394 -70.6932 -70.2840 1.8441 -3.7714 3.1170

JOB |

Energies

Energy Value Units
SCF Done: -503.525160051 Eh
Zero-point correction 0.255454 Eh
Thermal correction to Energy 0.268482 Eh
Thermal correction to Enthalpy 0.269427 Eh
Thermal correction to Gibbs Free Energy 0.216456 Eh
Sum of electronic and zero-point Energies -503.269707 Eh
Sum of electronic and thermal Energies -503.256678 Eh
Sum of electronic and thermal Enthalpies -503.255733 Eh
Sum of electronic and thermal Free Energies -503.308704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0231 0.0510 0.5517 1.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0637 -69.9960 -70.9390 -1.2872 4.0187 3.1321

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