GENERAL INFO

Title: 000231949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO2
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: -1054.72198308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2403 -0.0301 3.3051 3.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9572 -141.3590 -132.6461 0.0200 -1.7924 -0.1305

JOB |

Energies

Energy Value Units
SCF Done: -1054.72198651 Eh
Zero-point correction 0.370739 Eh
Thermal correction to Energy 0.391882 Eh
Thermal correction to Enthalpy 0.392826 Eh
Thermal correction to Gibbs Free Energy 0.321443 Eh
Sum of electronic and zero-point Energies -1054.351248 Eh
Sum of electronic and thermal Energies -1054.330104 Eh
Sum of electronic and thermal Enthalpies -1054.329160 Eh
Sum of electronic and thermal Free Energies -1054.400544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2628 -0.0029 -3.2898 3.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8846 -141.3605 -132.8248 -0.0343 -1.7829 0.0535

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