GENERAL INFO

Title: 000191832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 3
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: -1111.41864770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1504 4.3607 1.4340 4.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2972 -155.0841 -145.9390 16.7796 -3.3093 -5.2272

JOB |

Energies

Energy Value Units
SCF Done: -1111.41864990 Eh
Zero-point correction 0.426972 Eh
Thermal correction to Energy 0.449127 Eh
Thermal correction to Enthalpy 0.450071 Eh
Thermal correction to Gibbs Free Energy 0.373978 Eh
Sum of electronic and zero-point Energies -1110.991678 Eh
Sum of electronic and thermal Energies -1110.969523 Eh
Sum of electronic and thermal Enthalpies -1110.968579 Eh
Sum of electronic and thermal Free Energies -1111.044672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2454 4.4349 -1.0855 4.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2104 -157.3865 -145.1266 -16.9000 -4.5002 4.4123

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