GENERAL INFO

Title: 000089472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -879.793160912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.1604 0.2259 1.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7058 -118.6964 -103.5090 -6.4491 -5.6166 -7.6609

JOB |

Energies

Energy Value Units
SCF Done: -879.793177192 Eh
Zero-point correction 0.253832 Eh
Thermal correction to Energy 0.270817 Eh
Thermal correction to Enthalpy 0.271761 Eh
Thermal correction to Gibbs Free Energy 0.207924 Eh
Sum of electronic and zero-point Energies -879.539345 Eh
Sum of electronic and thermal Energies -879.522360 Eh
Sum of electronic and thermal Enthalpies -879.521416 Eh
Sum of electronic and thermal Free Energies -879.585253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0192 -1.1827 0.0215 1.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9946 -120.5452 -101.3149 -7.7443 4.5027 4.4538

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