GENERAL INFO

Title: 000136420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1070.23331767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 2.3051 1.4639 2.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6062 -124.7195 -133.7649 -18.4036 -14.5828 0.1332

JOB |

Energies

Energy Value Units
SCF Done: -1070.23330597 Eh
Zero-point correction 0.297449 Eh
Thermal correction to Energy 0.318523 Eh
Thermal correction to Enthalpy 0.319467 Eh
Thermal correction to Gibbs Free Energy 0.246857 Eh
Sum of electronic and zero-point Energies -1069.935857 Eh
Sum of electronic and thermal Energies -1069.914783 Eh
Sum of electronic and thermal Enthalpies -1069.913839 Eh
Sum of electronic and thermal Free Energies -1069.986449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4792 -2.6231 0.7326 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9831 -126.2642 -132.9836 -21.3343 8.6480 2.4348

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