GENERAL INFO

Title: 000055234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1035.06648814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6717 -3.4302 -0.5569 5.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0485 -128.6228 -149.1265 17.8920 3.1337 -0.1013

JOB |

Energies

Energy Value Units
SCF Done: -1035.06649300 Eh
Zero-point correction 0.399097 Eh
Thermal correction to Energy 0.421398 Eh
Thermal correction to Enthalpy 0.422342 Eh
Thermal correction to Gibbs Free Energy 0.343745 Eh
Sum of electronic and zero-point Energies -1034.667396 Eh
Sum of electronic and thermal Energies -1034.645095 Eh
Sum of electronic and thermal Enthalpies -1034.644151 Eh
Sum of electronic and thermal Free Energies -1034.722748 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6785 -3.3958 -0.7031 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0738 -128.6763 -149.1635 17.5388 4.2007 0.5277

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