GENERAL INFO

Title: 000273937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19NO2
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: -1167.70064676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0746 -3.1820 -2.9993 5.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6875 -136.5357 -163.8110 -2.5024 -0.1120 12.1883

JOB |

Energies

Energy Value Units
SCF Done: -1167.70062096 Eh
Zero-point correction 0.365102 Eh
Thermal correction to Energy 0.388609 Eh
Thermal correction to Enthalpy 0.389553 Eh
Thermal correction to Gibbs Free Energy 0.308963 Eh
Sum of electronic and zero-point Energies -1167.335519 Eh
Sum of electronic and thermal Energies -1167.312012 Eh
Sum of electronic and thermal Enthalpies -1167.311068 Eh
Sum of electronic and thermal Free Energies -1167.391658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5851 3.2776 2.2326 5.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8854 -133.0890 -168.2088 2.5461 1.6612 3.5424

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