GENERAL INFO

Title: 000008437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1071.47972574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 0.8170 0.8343 1.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8879 -146.7021 -135.7210 -7.7894 -1.4613 -2.9926

JOB |

Energies

Energy Value Units
SCF Done: -1071.47975696 Eh
Zero-point correction 0.321337 Eh
Thermal correction to Energy 0.342750 Eh
Thermal correction to Enthalpy 0.343694 Eh
Thermal correction to Gibbs Free Energy 0.266004 Eh
Sum of electronic and zero-point Energies -1071.158420 Eh
Sum of electronic and thermal Energies -1071.137007 Eh
Sum of electronic and thermal Enthalpies -1071.136063 Eh
Sum of electronic and thermal Free Energies -1071.213753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8962 1.0427 -0.7647 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4815 -102.0160 -135.6073 -5.5447 2.5286 2.3985

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