GENERAL INFO

Title: 000250120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157850
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: -656.939332528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1268 -0.0423 0.8058 0.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7921 -95.9170 -92.6047 7.1259 -4.9378 3.1898

JOB |

Energies

Energy Value Units
SCF Done: -656.939307787 Eh
Zero-point correction 0.301045 Eh
Thermal correction to Energy 0.317767 Eh
Thermal correction to Enthalpy 0.318712 Eh
Thermal correction to Gibbs Free Energy 0.254644 Eh
Sum of electronic and zero-point Energies -656.638263 Eh
Sum of electronic and thermal Energies -656.621540 Eh
Sum of electronic and thermal Enthalpies -656.620596 Eh
Sum of electronic and thermal Free Energies -656.684664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1286 0.0845 -0.8022 0.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0175 -95.9362 -92.5628 -7.8278 4.6007 2.9245

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