GENERAL INFO

Title: 000275227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O2
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: -1084.46438741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9267 1.9211 -0.0264 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9592 -141.6334 -129.9608 -4.8218 0.4764 0.4969

JOB |

Energies

Energy Value Units
SCF Done: -1084.46437139 Eh
Zero-point correction 0.303661 Eh
Thermal correction to Energy 0.323765 Eh
Thermal correction to Enthalpy 0.324709 Eh
Thermal correction to Gibbs Free Energy 0.254180 Eh
Sum of electronic and zero-point Energies -1084.160711 Eh
Sum of electronic and thermal Energies -1084.140607 Eh
Sum of electronic and thermal Enthalpies -1084.139662 Eh
Sum of electronic and thermal Free Energies -1084.210192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9543 1.8930 0.0009 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1262 -141.6891 -129.9385 -4.9757 0.0139 -0.0535

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