GENERAL INFO

Title: 000224059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.52375515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1853 1.8372 -0.4155 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6551 -125.9826 -150.5416 10.3018 -4.4244 0.6081

JOB |

Energies

Energy Value Units
SCF Done: -1053.52374893 Eh
Zero-point correction 0.347293 Eh
Thermal correction to Energy 0.368100 Eh
Thermal correction to Enthalpy 0.369044 Eh
Thermal correction to Gibbs Free Energy 0.296511 Eh
Sum of electronic and zero-point Energies -1053.176456 Eh
Sum of electronic and thermal Energies -1053.155649 Eh
Sum of electronic and thermal Enthalpies -1053.154705 Eh
Sum of electronic and thermal Free Energies -1053.227238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1036 1.9144 0.2626 2.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1654 -125.0905 -150.2176 -10.2488 -3.7127 -2.3629

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