GENERAL INFO

Title: 000212934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125119
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: -996.720581020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4150 3.0321 0.0580 3.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1421 -132.0086 -131.8681 -18.7571 7.6097 -1.8453

JOB |

Energies

Energy Value Units
SCF Done: -996.720501051 Eh
Zero-point correction 0.379249 Eh
Thermal correction to Energy 0.398798 Eh
Thermal correction to Enthalpy 0.399743 Eh
Thermal correction to Gibbs Free Energy 0.330023 Eh
Sum of electronic and zero-point Energies -996.341252 Eh
Sum of electronic and thermal Energies -996.321703 Eh
Sum of electronic and thermal Enthalpies -996.320758 Eh
Sum of electronic and thermal Free Energies -996.390478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -3.0534 0.2178 3.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6182 -136.5980 -132.3518 -17.4278 -6.6835 0.3308

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