GENERAL INFO

Title: 000068941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -846.286019931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4640 3.1166 -1.7742 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0861 -104.9403 -118.0571 1.7245 -4.2677 -2.2433

JOB |

Energies

Energy Value Units
SCF Done: -846.286047429 Eh
Zero-point correction 0.324751 Eh
Thermal correction to Energy 0.342921 Eh
Thermal correction to Enthalpy 0.343865 Eh
Thermal correction to Gibbs Free Energy 0.276306 Eh
Sum of electronic and zero-point Energies -845.961297 Eh
Sum of electronic and thermal Energies -845.943127 Eh
Sum of electronic and thermal Enthalpies -845.942183 Eh
Sum of electronic and thermal Free Energies -846.009742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2582 3.1166 -1.8154 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4514 -104.9802 -117.8811 1.1445 -4.0427 -2.6337

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