GENERAL INFO

Title: 000243197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O
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: -996.812705357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9933 1.6720 -0.7601 3.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2858 -133.5468 -148.0889 -3.1834 2.9642 -5.8390

JOB |

Energies

Energy Value Units
SCF Done: -996.812758054 Eh
Zero-point correction 0.378653 Eh
Thermal correction to Energy 0.399586 Eh
Thermal correction to Enthalpy 0.400530 Eh
Thermal correction to Gibbs Free Energy 0.327701 Eh
Sum of electronic and zero-point Energies -996.434105 Eh
Sum of electronic and thermal Energies -996.413173 Eh
Sum of electronic and thermal Enthalpies -996.412228 Eh
Sum of electronic and thermal Free Energies -996.485057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2356 -1.1223 -0.7803 3.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6791 -134.6901 -147.9413 -1.0578 -3.8636 5.3379

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