GENERAL INFO

Title: 000227893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142813
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: -770.159518276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8356 -2.0006 1.2944 3.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4167 -102.0231 -102.7741 4.9095 -4.1138 0.8588

JOB |

Energies

Energy Value Units
SCF Done: -770.159519551 Eh
Zero-point correction 0.310374 Eh
Thermal correction to Energy 0.329248 Eh
Thermal correction to Enthalpy 0.330192 Eh
Thermal correction to Gibbs Free Energy 0.260533 Eh
Sum of electronic and zero-point Energies -769.849145 Eh
Sum of electronic and thermal Energies -769.830272 Eh
Sum of electronic and thermal Enthalpies -769.829328 Eh
Sum of electronic and thermal Free Energies -769.898987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8152 -2.0951 1.1674 3.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0764 -103.7213 -102.1741 4.5541 -4.7914 1.0861

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