GENERAL INFO

Title: 000228928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -694.998651352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0749 0.5794 1.3705 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0239 -95.5374 -98.5092 2.2243 5.4423 -1.7635

JOB |

Energies

Energy Value Units
SCF Done: -694.998625344 Eh
Zero-point correction 0.308521 Eh
Thermal correction to Energy 0.323480 Eh
Thermal correction to Enthalpy 0.324425 Eh
Thermal correction to Gibbs Free Energy 0.265132 Eh
Sum of electronic and zero-point Energies -694.690105 Eh
Sum of electronic and thermal Energies -694.675145 Eh
Sum of electronic and thermal Enthalpies -694.674201 Eh
Sum of electronic and thermal Free Energies -694.733493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0590 0.0048 -1.5096 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0329 -94.7213 -99.1995 -0.0476 5.7385 0.0057

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