GENERAL INFO

Title: 000280262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174859
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: -1167.72003292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9152 0.7045 -2.5869 6.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7838 -151.4128 -154.8047 -4.6890 -5.6534 -0.8257

JOB |

Energies

Energy Value Units
SCF Done: -1167.71993739 Eh
Zero-point correction 0.368423 Eh
Thermal correction to Energy 0.390030 Eh
Thermal correction to Enthalpy 0.390975 Eh
Thermal correction to Gibbs Free Energy 0.315961 Eh
Sum of electronic and zero-point Energies -1167.351514 Eh
Sum of electronic and thermal Energies -1167.329907 Eh
Sum of electronic and thermal Enthalpies -1167.328963 Eh
Sum of electronic and thermal Free Energies -1167.403977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0549 -0.0669 2.3505 6.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6601 -150.5710 -155.0193 -0.0164 -7.2304 -0.1421

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