GENERAL INFO

Title: 000156139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 O 2
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: -917.420565384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1625 -0.4136 0.0058 4.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7011 -125.5231 -129.8679 -6.0953 0.1131 -0.0554

JOB |

Energies

Energy Value Units
SCF Done: -917.420567891 Eh
Zero-point correction 0.235021 Eh
Thermal correction to Energy 0.249856 Eh
Thermal correction to Enthalpy 0.250800 Eh
Thermal correction to Gibbs Free Energy 0.193329 Eh
Sum of electronic and zero-point Energies -917.185547 Eh
Sum of electronic and thermal Energies -917.170712 Eh
Sum of electronic and thermal Enthalpies -917.169768 Eh
Sum of electronic and thermal Free Energies -917.227239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1631 0.4075 0.0098 4.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4524 -125.5356 -129.8689 6.1041 -0.0379 -0.0103

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