GENERAL INFO

Title: 000137087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1073.65897593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0272 1.0249 1.7456 2.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7850 -128.4029 -139.0933 -4.8117 -2.1780 -4.7699

JOB |

Energies

Energy Value Units
SCF Done: -1073.65890423 Eh
Zero-point correction 0.347734 Eh
Thermal correction to Energy 0.369909 Eh
Thermal correction to Enthalpy 0.370853 Eh
Thermal correction to Gibbs Free Energy 0.295338 Eh
Sum of electronic and zero-point Energies -1073.311170 Eh
Sum of electronic and thermal Energies -1073.288996 Eh
Sum of electronic and thermal Enthalpies -1073.288052 Eh
Sum of electronic and thermal Free Energies -1073.363566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9988 0.7747 -1.9028 2.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7457 -128.8193 -139.5870 4.5056 -2.4229 4.3573

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