GENERAL INFO

Title: 000038188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 1
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: -961.177216051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3302 -5.5877 1.2694 5.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2863 -132.1533 -139.0491 11.4496 -4.0398 -1.3934

JOB |

Energies

Energy Value Units
SCF Done: -961.177242092 Eh
Zero-point correction 0.418812 Eh
Thermal correction to Energy 0.440156 Eh
Thermal correction to Enthalpy 0.441100 Eh
Thermal correction to Gibbs Free Energy 0.367439 Eh
Sum of electronic and zero-point Energies -960.758430 Eh
Sum of electronic and thermal Energies -960.737086 Eh
Sum of electronic and thermal Enthalpies -960.736142 Eh
Sum of electronic and thermal Free Energies -960.809803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4345 5.7228 0.0763 5.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6371 -132.7820 -139.3293 -13.1432 1.1119 0.2539

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