GENERAL INFO

Title: 000291493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O2
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: -1029.16493892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7244 -2.1456 -0.1501 3.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0966 -128.2407 -145.2756 -14.2367 -1.6765 -1.0102

JOB |

Energies

Energy Value Units
SCF Done: -1029.16494644 Eh
Zero-point correction 0.288337 Eh
Thermal correction to Energy 0.306957 Eh
Thermal correction to Enthalpy 0.307901 Eh
Thermal correction to Gibbs Free Energy 0.239148 Eh
Sum of electronic and zero-point Energies -1028.876610 Eh
Sum of electronic and thermal Energies -1028.857990 Eh
Sum of electronic and thermal Enthalpies -1028.857046 Eh
Sum of electronic and thermal Free Energies -1028.925798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7392 2.1322 -0.0155 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0877 -128.4777 -145.0839 -14.0872 0.7406 2.0881

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