GENERAL INFO

Title: 000058196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1037.47641532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8627 -0.8274 0.3734 3.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0521 -132.0032 -155.6727 -0.0333 -2.2624 -11.7025

JOB |

Energies

Energy Value Units
SCF Done: -1037.47644764 Eh
Zero-point correction 0.441535 Eh
Thermal correction to Energy 0.466275 Eh
Thermal correction to Enthalpy 0.467219 Eh
Thermal correction to Gibbs Free Energy 0.385324 Eh
Sum of electronic and zero-point Energies -1037.034912 Eh
Sum of electronic and thermal Energies -1037.010173 Eh
Sum of electronic and thermal Enthalpies -1037.009229 Eh
Sum of electronic and thermal Free Energies -1037.091123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8935 0.6600 0.4581 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7962 -132.6393 -155.1588 0.6632 1.0638 12.3320

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