GENERAL INFO

Title: 000262798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168150
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: -503.495169355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7284 -1.1980 -1.8306 3.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2405 -70.5683 -64.3342 3.4589 1.0650 -0.6356

JOB |

Energies

Energy Value Units
SCF Done: -503.495176340 Eh
Zero-point correction 0.255259 Eh
Thermal correction to Energy 0.268714 Eh
Thermal correction to Enthalpy 0.269658 Eh
Thermal correction to Gibbs Free Energy 0.215976 Eh
Sum of electronic and zero-point Energies -503.239917 Eh
Sum of electronic and thermal Energies -503.226462 Eh
Sum of electronic and thermal Enthalpies -503.225518 Eh
Sum of electronic and thermal Free Energies -503.279201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7160 -1.2674 1.8022 3.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2094 -70.4568 -64.4764 -3.5323 0.8630 0.4636

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