GENERAL INFO

Title: 000214448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127988
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: -996.799550721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0722 0.1213 0.6040 0.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4859 -133.7010 -142.0820 -4.7856 1.8069 -4.9194

JOB |

Energies

Energy Value Units
SCF Done: -996.799515952 Eh
Zero-point correction 0.378797 Eh
Thermal correction to Energy 0.398993 Eh
Thermal correction to Enthalpy 0.399937 Eh
Thermal correction to Gibbs Free Energy 0.326580 Eh
Sum of electronic and zero-point Energies -996.420719 Eh
Sum of electronic and thermal Energies -996.400523 Eh
Sum of electronic and thermal Enthalpies -996.399579 Eh
Sum of electronic and thermal Free Energies -996.472936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0621 0.1364 0.6017 0.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3474 -135.0798 -141.8996 -2.8594 1.7049 -4.7700

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