GENERAL INFO

Title: 000278888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174745
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: -1027.90874664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4133 -0.0004 0.0002 3.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7812 -138.9608 -140.9427 0.0023 -0.0040 4.9707

JOB |

Energies

Energy Value Units
SCF Done: -1027.90873126 Eh
Zero-point correction 0.263170 Eh
Thermal correction to Energy 0.281593 Eh
Thermal correction to Enthalpy 0.282537 Eh
Thermal correction to Gibbs Free Energy 0.215386 Eh
Sum of electronic and zero-point Energies -1027.645562 Eh
Sum of electronic and thermal Energies -1027.627138 Eh
Sum of electronic and thermal Enthalpies -1027.626194 Eh
Sum of electronic and thermal Free Energies -1027.693346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4126 0.0004 0.0003 3.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9418 -141.6814 -138.2245 0.0026 0.0013 -4.7639

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