GENERAL INFO

Title: 000261067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N2O2
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: -1028.01771573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6729 -1.0529 -0.1125 3.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0328 -130.2428 -141.7537 -4.9105 -1.7196 -3.7803

JOB |

Energies

Energy Value Units
SCF Done: -1028.01771384 Eh
Zero-point correction 0.267639 Eh
Thermal correction to Energy 0.285070 Eh
Thermal correction to Enthalpy 0.286014 Eh
Thermal correction to Gibbs Free Energy 0.221757 Eh
Sum of electronic and zero-point Energies -1027.750075 Eh
Sum of electronic and thermal Energies -1027.732644 Eh
Sum of electronic and thermal Enthalpies -1027.731700 Eh
Sum of electronic and thermal Free Energies -1027.795957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6715 -1.0572 0.1182 3.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7420 -130.2546 -141.7915 4.9029 -1.7293 3.7265

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