GENERAL INFO

Title: 000265213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O
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: -998.002153777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2113 -1.0602 0.0289 1.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7346 -121.8495 -140.7971 12.3713 -7.5589 -7.1678

JOB |

Energies

Energy Value Units
SCF Done: -998.002123010 Eh
Zero-point correction 0.401798 Eh
Thermal correction to Energy 0.423219 Eh
Thermal correction to Enthalpy 0.424164 Eh
Thermal correction to Gibbs Free Energy 0.349172 Eh
Sum of electronic and zero-point Energies -997.600325 Eh
Sum of electronic and thermal Energies -997.578904 Eh
Sum of electronic and thermal Enthalpies -997.577959 Eh
Sum of electronic and thermal Free Energies -997.652951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3181 -1.0227 0.1470 1.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8565 -126.0219 -138.4378 11.9752 -10.0069 -8.4763

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