GENERAL INFO

Title: 000291340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181949
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: -996.810399380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3103 -0.8777 -0.0916 3.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1785 -121.9977 -150.8004 -8.9854 0.8678 0.6515

JOB |

Energies

Energy Value Units
SCF Done: -996.810390447 Eh
Zero-point correction 0.375711 Eh
Thermal correction to Energy 0.398351 Eh
Thermal correction to Enthalpy 0.399295 Eh
Thermal correction to Gibbs Free Energy 0.321800 Eh
Sum of electronic and zero-point Energies -996.434679 Eh
Sum of electronic and thermal Energies -996.412040 Eh
Sum of electronic and thermal Enthalpies -996.411095 Eh
Sum of electronic and thermal Free Energies -996.488590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3037 -0.9065 0.0088 3.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1715 -122.1707 -150.8271 8.6395 0.0374 0.0082

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