GENERAL INFO

Title: 000149916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 11 N 1 O 2
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: -1048.76635510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1256 2.0386 0.0041 4.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0558 -114.8457 -153.4065 -10.0514 -0.0182 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1048.76634416 Eh
Zero-point correction 0.263038 Eh
Thermal correction to Energy 0.278991 Eh
Thermal correction to Enthalpy 0.279935 Eh
Thermal correction to Gibbs Free Energy 0.220409 Eh
Sum of electronic and zero-point Energies -1048.503307 Eh
Sum of electronic and thermal Energies -1048.487354 Eh
Sum of electronic and thermal Enthalpies -1048.486409 Eh
Sum of electronic and thermal Free Energies -1048.545935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1693 1.9474 -0.0041 4.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8442 -114.3400 -153.4073 9.3015 -0.0177 0.0114

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