GENERAL INFO

Title: 000208640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 3 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: -1239.10156776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7127 -1.5363 -0.0144 2.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6541 -160.3855 -164.3062 -17.2535 -0.3440 0.1434

JOB |

Energies

Energy Value Units
SCF Done: -1239.10152277 Eh
Zero-point correction 0.369502 Eh
Thermal correction to Energy 0.393330 Eh
Thermal correction to Enthalpy 0.394274 Eh
Thermal correction to Gibbs Free Energy 0.315687 Eh
Sum of electronic and zero-point Energies -1238.732020 Eh
Sum of electronic and thermal Energies -1238.708193 Eh
Sum of electronic and thermal Enthalpies -1238.707249 Eh
Sum of electronic and thermal Free Energies -1238.785836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7544 1.4883 0.0142 2.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8844 -161.2892 -164.3093 -17.1331 0.0149 -0.0651

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