GENERAL INFO

Title: 000278080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N4O
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: -1179.88884437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8199 -0.0003 1.5626 5.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7139 -192.0730 -152.0034 -0.0242 -10.5044 0.0556

JOB |

Energies

Energy Value Units
SCF Done: -1179.88872862 Eh
Zero-point correction 0.350385 Eh
Thermal correction to Energy 0.375579 Eh
Thermal correction to Enthalpy 0.376523 Eh
Thermal correction to Gibbs Free Energy 0.294194 Eh
Sum of electronic and zero-point Energies -1179.538343 Eh
Sum of electronic and thermal Energies -1179.513150 Eh
Sum of electronic and thermal Enthalpies -1179.512206 Eh
Sum of electronic and thermal Free Energies -1179.594535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9550 -0.0029 1.0603 5.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4081 -192.0735 -149.2646 -0.0042 -12.7513 -0.0167

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