GENERAL INFO

Title: 000039231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26451
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: -981.018607655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7405 1.6063 -0.5646 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5007 -125.8103 -142.6105 -0.0490 1.9408 12.1326

JOB |

Energies

Energy Value Units
SCF Done: -981.018567064 Eh
Zero-point correction 0.402303 Eh
Thermal correction to Energy 0.425683 Eh
Thermal correction to Enthalpy 0.426627 Eh
Thermal correction to Gibbs Free Energy 0.348315 Eh
Sum of electronic and zero-point Energies -980.616264 Eh
Sum of electronic and thermal Energies -980.592884 Eh
Sum of electronic and thermal Enthalpies -980.591940 Eh
Sum of electronic and thermal Free Energies -980.670252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6040 -1.6506 0.5994 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3839 -125.1137 -143.4271 -0.2394 -2.6543 11.4404

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