GENERAL INFO

Title: 000023580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 3
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: -847.451484600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4211 -1.5638 -1.0436 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7404 -111.1101 -117.1912 -8.5700 3.0973 -0.1085

JOB |

Energies

Energy Value Units
SCF Done: -847.451483619 Eh
Zero-point correction 0.341514 Eh
Thermal correction to Energy 0.362987 Eh
Thermal correction to Enthalpy 0.363931 Eh
Thermal correction to Gibbs Free Energy 0.289756 Eh
Sum of electronic and zero-point Energies -847.109969 Eh
Sum of electronic and thermal Energies -847.088496 Eh
Sum of electronic and thermal Enthalpies -847.087552 Eh
Sum of electronic and thermal Free Energies -847.161727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3924 1.6123 -1.0352 3.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5385 -111.4939 -117.2472 -8.5987 -2.9898 0.0510

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