GENERAL INFO

Title: 000278721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H19NO2
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: -1434.16986623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8693 0.8569 0.1851 3.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1577 -168.7431 -217.1263 3.6191 3.0872 -0.2506

JOB |

Energies

Energy Value Units
SCF Done: -1434.16988783 Eh
Zero-point correction 0.410397 Eh
Thermal correction to Energy 0.435935 Eh
Thermal correction to Enthalpy 0.436879 Eh
Thermal correction to Gibbs Free Energy 0.353616 Eh
Sum of electronic and zero-point Energies -1433.759491 Eh
Sum of electronic and thermal Energies -1433.733953 Eh
Sum of electronic and thermal Enthalpies -1433.733009 Eh
Sum of electronic and thermal Free Energies -1433.816272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8867 -0.7911 0.2065 3.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0191 -168.9054 -217.1083 3.1555 -3.2386 -0.7768

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