GENERAL INFO

Title: 000155390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 3
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: -695.215470828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2456 0.7428 -0.0043 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4433 -94.9342 -94.6113 0.0346 0.0041 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -695.215470337 Eh
Zero-point correction 0.321895 Eh
Thermal correction to Energy 0.336893 Eh
Thermal correction to Enthalpy 0.337837 Eh
Thermal correction to Gibbs Free Energy 0.281458 Eh
Sum of electronic and zero-point Energies -694.893575 Eh
Sum of electronic and thermal Energies -694.878578 Eh
Sum of electronic and thermal Enthalpies -694.877634 Eh
Sum of electronic and thermal Free Energies -694.934012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2448 -0.7470 0.0001 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4331 -94.9697 -94.6113 0.0582 -0.0012 0.0020

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