GENERAL INFO

Title: 000158315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97124
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: -846.278201131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7815 -2.4480 -2.2263 3.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3292 -107.0961 -116.2166 -3.5949 12.0042 0.6350

JOB |

Energies

Energy Value Units
SCF Done: -846.278168696 Eh
Zero-point correction 0.321649 Eh
Thermal correction to Energy 0.340786 Eh
Thermal correction to Enthalpy 0.341730 Eh
Thermal correction to Gibbs Free Energy 0.274423 Eh
Sum of electronic and zero-point Energies -845.956519 Eh
Sum of electronic and thermal Energies -845.937383 Eh
Sum of electronic and thermal Enthalpies -845.936438 Eh
Sum of electronic and thermal Free Energies -846.003746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8316 3.2197 0.7092 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5668 -108.8060 -114.2825 -2.6772 -12.1928 -3.3857

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