GENERAL INFO

Title: 000073427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 5
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: -1109.51414705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5256 4.0456 0.2107 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0986 -135.9645 -140.0504 -23.7041 -10.8364 -2.5468

JOB |

Energies

Energy Value Units
SCF Done: -1109.51410962 Eh
Zero-point correction 0.323043 Eh
Thermal correction to Energy 0.345873 Eh
Thermal correction to Enthalpy 0.346817 Eh
Thermal correction to Gibbs Free Energy 0.267720 Eh
Sum of electronic and zero-point Energies -1109.191067 Eh
Sum of electronic and thermal Energies -1109.168236 Eh
Sum of electronic and thermal Enthalpies -1109.167292 Eh
Sum of electronic and thermal Free Energies -1109.246389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4746 -4.0300 -0.4705 4.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2800 -135.0003 -140.6635 22.6809 13.1260 -2.2764

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