GENERAL INFO

Title: 000295175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19NO2
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: -1129.69450293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4668 -1.4240 -1.3027 1.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1541 -153.3621 -147.7732 6.1435 2.1869 1.0675

JOB |

Energies

Energy Value Units
SCF Done: -1129.69453968 Eh
Zero-point correction 0.361820 Eh
Thermal correction to Energy 0.383964 Eh
Thermal correction to Enthalpy 0.384909 Eh
Thermal correction to Gibbs Free Energy 0.305997 Eh
Sum of electronic and zero-point Energies -1129.332720 Eh
Sum of electronic and thermal Energies -1129.310575 Eh
Sum of electronic and thermal Enthalpies -1129.309631 Eh
Sum of electronic and thermal Free Energies -1129.388543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 1.3293 -1.4005 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0523 -153.6156 -147.5189 5.7405 -2.8408 -0.7932

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