GENERAL INFO

Title: 000252726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158964
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: -1167.72542311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1361 -4.8684 1.1671 5.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9220 -170.8973 -156.8753 -3.2049 -5.4837 10.6829

JOB |

Energies

Energy Value Units
SCF Done: -1167.72549204 Eh
Zero-point correction 0.366527 Eh
Thermal correction to Energy 0.389699 Eh
Thermal correction to Enthalpy 0.390644 Eh
Thermal correction to Gibbs Free Energy 0.312196 Eh
Sum of electronic and zero-point Energies -1167.358965 Eh
Sum of electronic and thermal Energies -1167.335793 Eh
Sum of electronic and thermal Enthalpies -1167.334848 Eh
Sum of electronic and thermal Free Energies -1167.413296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2350 4.7437 1.5250 5.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1200 -169.4865 -158.7989 -2.8165 4.7366 -10.8342

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