GENERAL INFO

Title: 000047970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30778
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: -846.204713230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1418 0.8495 0.9365 2.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9392 -109.9830 -114.4156 -2.6722 -7.3102 -7.6627

JOB |

Energies

Energy Value Units
SCF Done: -846.204660286 Eh
Zero-point correction 0.319999 Eh
Thermal correction to Energy 0.340154 Eh
Thermal correction to Enthalpy 0.341098 Eh
Thermal correction to Gibbs Free Energy 0.265393 Eh
Sum of electronic and zero-point Energies -845.884662 Eh
Sum of electronic and thermal Energies -845.864507 Eh
Sum of electronic and thermal Enthalpies -845.863563 Eh
Sum of electronic and thermal Free Energies -845.939268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1026 -0.9451 0.9346 2.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0139 -111.4478 -113.3771 -2.9376 6.5704 8.0354

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