GENERAL INFO

Title: 000262005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168787
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: -1129.66621999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4321 -1.9042 4.5391 6.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7493 -141.2324 -158.0410 -13.5225 12.3297 7.2694

JOB |

Energies

Energy Value Units
SCF Done: -1129.66621717 Eh
Zero-point correction 0.360755 Eh
Thermal correction to Energy 0.382820 Eh
Thermal correction to Enthalpy 0.383764 Eh
Thermal correction to Gibbs Free Energy 0.308396 Eh
Sum of electronic and zero-point Energies -1129.305463 Eh
Sum of electronic and thermal Energies -1129.283397 Eh
Sum of electronic and thermal Enthalpies -1129.282453 Eh
Sum of electronic and thermal Free Energies -1129.357822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8636 2.0065 4.1297 6.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3103 -140.1395 -155.1607 -11.5941 -10.6267 -7.2268

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