GENERAL INFO

Title: 000287391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O4
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: -993.927799613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -0.0703 2.3128 2.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8511 -110.3263 -137.8522 2.3371 0.0153 0.8528

JOB |

Energies

Energy Value Units
SCF Done: -993.927781815 Eh
Zero-point correction 0.270030 Eh
Thermal correction to Energy 0.289918 Eh
Thermal correction to Enthalpy 0.290862 Eh
Thermal correction to Gibbs Free Energy 0.216732 Eh
Sum of electronic and zero-point Energies -993.657751 Eh
Sum of electronic and thermal Energies -993.637864 Eh
Sum of electronic and thermal Enthalpies -993.636920 Eh
Sum of electronic and thermal Free Energies -993.711050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -0.0013 2.3136 2.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7199 -110.4317 -138.1007 1.9852 0.0165 0.0006

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