GENERAL INFO

Title: 000264245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.946615813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3857 0.6598 -0.3603 1.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1625 -91.5707 -92.2309 10.1445 -0.5433 3.6018

JOB |

Energies

Energy Value Units
SCF Done: -656.946629510 Eh
Zero-point correction 0.300499 Eh
Thermal correction to Energy 0.317046 Eh
Thermal correction to Enthalpy 0.317990 Eh
Thermal correction to Gibbs Free Energy 0.254905 Eh
Sum of electronic and zero-point Energies -656.646130 Eh
Sum of electronic and thermal Energies -656.629584 Eh
Sum of electronic and thermal Enthalpies -656.628640 Eh
Sum of electronic and thermal Free Energies -656.691725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 -0.5678 -0.4876 1.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8791 -90.2223 -93.5983 9.6479 2.5222 -3.1528

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