GENERAL INFO

Title: 000198784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 3
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: -994.879838044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1785 0.7117 -2.1799 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5835 -115.9014 -146.5410 0.2711 -0.6033 -2.1173

JOB |

Energies

Energy Value Units
SCF Done: -994.879837219 Eh
Zero-point correction 0.282160 Eh
Thermal correction to Energy 0.299597 Eh
Thermal correction to Enthalpy 0.300541 Eh
Thermal correction to Gibbs Free Energy 0.237681 Eh
Sum of electronic and zero-point Energies -994.597678 Eh
Sum of electronic and thermal Energies -994.580240 Eh
Sum of electronic and thermal Enthalpies -994.579296 Eh
Sum of electronic and thermal Free Energies -994.642157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1881 0.7146 2.1738 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2995 -115.8460 -146.5966 -0.1829 -0.4136 2.0166

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