GENERAL INFO

Title: 000197985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -980.961819559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5564 -1.2045 -1.4802 1.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9213 -128.1166 -130.9585 -0.0729 -7.0565 -1.4864

JOB |

Energies

Energy Value Units
SCF Done: -980.961776499 Eh
Zero-point correction 0.405338 Eh
Thermal correction to Energy 0.426040 Eh
Thermal correction to Enthalpy 0.426984 Eh
Thermal correction to Gibbs Free Energy 0.351807 Eh
Sum of electronic and zero-point Energies -980.556438 Eh
Sum of electronic and thermal Energies -980.535737 Eh
Sum of electronic and thermal Enthalpies -980.534793 Eh
Sum of electronic and thermal Free Energies -980.609970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6057 0.9413 1.6425 1.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9827 -128.0743 -131.6304 -2.8412 7.1270 -0.2891

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