GENERAL INFO

Title: 000229128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141825
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: -770.161657713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1351 -2.5525 -2.8655 4.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8666 -102.8442 -101.1470 7.3441 3.8605 2.0900

JOB |

Energies

Energy Value Units
SCF Done: -770.161701592 Eh
Zero-point correction 0.311523 Eh
Thermal correction to Energy 0.329721 Eh
Thermal correction to Enthalpy 0.330665 Eh
Thermal correction to Gibbs Free Energy 0.264247 Eh
Sum of electronic and zero-point Energies -769.850178 Eh
Sum of electronic and thermal Energies -769.831981 Eh
Sum of electronic and thermal Enthalpies -769.831037 Eh
Sum of electronic and thermal Free Energies -769.897455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 -3.7958 0.2645 4.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9002 -100.7585 -104.4855 7.6648 -2.8229 1.2831

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