GENERAL INFO

Title: 000242812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145752
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: -843.620565271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0042 0.0000 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6687 -123.6041 -110.6833 -0.0173 -3.0063 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -843.620598579 Eh
Zero-point correction 0.262927 Eh
Thermal correction to Energy 0.280305 Eh
Thermal correction to Enthalpy 0.281249 Eh
Thermal correction to Gibbs Free Energy 0.214769 Eh
Sum of electronic and zero-point Energies -843.357671 Eh
Sum of electronic and thermal Energies -843.340294 Eh
Sum of electronic and thermal Enthalpies -843.339350 Eh
Sum of electronic and thermal Free Energies -843.405829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0042 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4943 -110.8540 -123.6070 0.7694 -0.0008 0.0006

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