GENERAL INFO

Title: 000070065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 1
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: -953.964319422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9680 3.7274 -0.0006 3.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2033 -134.5384 -132.1360 10.6722 -0.0041 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -953.964326437 Eh
Zero-point correction 0.282124 Eh
Thermal correction to Energy 0.299159 Eh
Thermal correction to Enthalpy 0.300103 Eh
Thermal correction to Gibbs Free Energy 0.234983 Eh
Sum of electronic and zero-point Energies -953.682202 Eh
Sum of electronic and thermal Energies -953.665168 Eh
Sum of electronic and thermal Enthalpies -953.664224 Eh
Sum of electronic and thermal Free Energies -953.729343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9346 -3.7359 0.0006 3.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0015 -135.0494 -132.1362 -10.3588 0.0041 0.0033

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