GENERAL INFO

Title: 000063326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 2
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: -1072.00773195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1687 2.6104 2.1304 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8486 -147.4492 -154.4629 -2.5162 2.2811 0.2957

JOB |

Energies

Energy Value Units
SCF Done: -1072.00771688 Eh
Zero-point correction 0.381359 Eh
Thermal correction to Energy 0.404158 Eh
Thermal correction to Enthalpy 0.405102 Eh
Thermal correction to Gibbs Free Energy 0.326315 Eh
Sum of electronic and zero-point Energies -1071.626358 Eh
Sum of electronic and thermal Energies -1071.603559 Eh
Sum of electronic and thermal Enthalpies -1071.602615 Eh
Sum of electronic and thermal Free Energies -1071.681402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2220 2.3709 -2.3445 4.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8219 -147.4970 -154.3697 4.0921 2.0642 -0.6213

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