GENERAL INFO

Title: 000236203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21NO2
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: -1168.93317564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2121 -0.7300 -3.5274 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6799 -164.9955 -149.5672 3.0580 2.7063 0.3222

JOB |

Energies

Energy Value Units
SCF Done: -1168.93311267 Eh
Zero-point correction 0.388165 Eh
Thermal correction to Energy 0.412347 Eh
Thermal correction to Enthalpy 0.413291 Eh
Thermal correction to Gibbs Free Energy 0.329766 Eh
Sum of electronic and zero-point Energies -1168.544948 Eh
Sum of electronic and thermal Energies -1168.520766 Eh
Sum of electronic and thermal Enthalpies -1168.519822 Eh
Sum of electronic and thermal Free Energies -1168.603347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7142 1.1931 3.3296 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1389 -164.8041 -150.4572 -2.2415 0.2359 2.0460

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