GENERAL INFO

Title: 000299097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.172358935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9177 -0.3783 0.4165 2.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3784 -94.8563 -103.5727 10.2415 2.2906 1.4519

JOB |

Energies

Energy Value Units
SCF Done: -770.172379563 Eh
Zero-point correction 0.308747 Eh
Thermal correction to Energy 0.328121 Eh
Thermal correction to Enthalpy 0.329066 Eh
Thermal correction to Gibbs Free Energy 0.259960 Eh
Sum of electronic and zero-point Energies -769.863632 Eh
Sum of electronic and thermal Energies -769.844258 Eh
Sum of electronic and thermal Enthalpies -769.843314 Eh
Sum of electronic and thermal Free Energies -769.912420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9309 -0.2778 -0.4024 2.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6924 -94.1684 -103.7524 -10.2833 1.6015 -0.9099

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