GENERAL INFO

Title: 000220725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O2
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: -843.695583069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 0.0000 -0.0005 1.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4697 -126.2539 -117.6655 -0.0001 -0.0020 0.1526

JOB |

Energies

Energy Value Units
SCF Done: -843.695584294 Eh
Zero-point correction 0.268036 Eh
Thermal correction to Energy 0.283255 Eh
Thermal correction to Enthalpy 0.284199 Eh
Thermal correction to Gibbs Free Energy 0.225511 Eh
Sum of electronic and zero-point Energies -843.427548 Eh
Sum of electronic and thermal Energies -843.412330 Eh
Sum of electronic and thermal Enthalpies -843.411385 Eh
Sum of electronic and thermal Free Energies -843.470073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8111 0.0000 0.0004 1.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9031 -126.2548 -117.6646 -0.0001 0.0019 0.1254

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