GENERAL INFO

Title: 000131162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 4
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: -997.534546650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6428 2.9963 -0.0710 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4981 -128.3487 -136.4342 -2.6751 2.9475 4.8355

JOB |

Energies

Energy Value Units
SCF Done: -997.534545114 Eh
Zero-point correction 0.336131 Eh
Thermal correction to Energy 0.358061 Eh
Thermal correction to Enthalpy 0.359005 Eh
Thermal correction to Gibbs Free Energy 0.282796 Eh
Sum of electronic and zero-point Energies -997.198414 Eh
Sum of electronic and thermal Energies -997.176484 Eh
Sum of electronic and thermal Enthalpies -997.175540 Eh
Sum of electronic and thermal Free Energies -997.251749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2907 2.9824 1.0582 3.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7132 -132.4910 -131.9371 -1.9985 2.9555 6.5757

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