GENERAL INFO

Title: 000213140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O
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: -999.180338069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4543 0.7025 0.9626 1.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2302 -129.0627 -137.1257 5.7873 0.4575 -0.7796

JOB |

Energies

Energy Value Units
SCF Done: -999.180475347 Eh
Zero-point correction 0.423154 Eh
Thermal correction to Energy 0.445135 Eh
Thermal correction to Enthalpy 0.446080 Eh
Thermal correction to Gibbs Free Energy 0.370822 Eh
Sum of electronic and zero-point Energies -998.757321 Eh
Sum of electronic and thermal Energies -998.735340 Eh
Sum of electronic and thermal Enthalpies -998.734396 Eh
Sum of electronic and thermal Free Energies -998.809653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 -0.8590 0.9414 1.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6612 -137.8790 -137.0975 9.9906 0.1550 1.2503

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