GENERAL INFO

Title: 000237497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2
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: -1030.37219620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1181 4.0728 2.0025 5.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5457 -126.1321 -144.7394 7.5066 2.9826 2.7230

JOB |

Energies

Energy Value Units
SCF Done: -1030.37220451 Eh
Zero-point correction 0.311381 Eh
Thermal correction to Energy 0.330693 Eh
Thermal correction to Enthalpy 0.331637 Eh
Thermal correction to Gibbs Free Energy 0.262766 Eh
Sum of electronic and zero-point Energies -1030.060824 Eh
Sum of electronic and thermal Energies -1030.041511 Eh
Sum of electronic and thermal Enthalpies -1030.040567 Eh
Sum of electronic and thermal Free Energies -1030.109438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3428 4.1216 1.6137 5.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9563 -126.1137 -145.4450 7.2041 0.7239 0.7270

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