GENERAL INFO

Title: 000200312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1039.81577456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0539 -1.3392 -2.2623 3.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1519 -154.5970 -133.0355 -6.5637 1.8049 -4.4946

JOB |

Energies

Energy Value Units
SCF Done: -1039.81570603 Eh
Zero-point correction 0.488414 Eh
Thermal correction to Energy 0.513132 Eh
Thermal correction to Enthalpy 0.514076 Eh
Thermal correction to Gibbs Free Energy 0.430409 Eh
Sum of electronic and zero-point Energies -1039.327292 Eh
Sum of electronic and thermal Energies -1039.302574 Eh
Sum of electronic and thermal Enthalpies -1039.301630 Eh
Sum of electronic and thermal Free Energies -1039.385297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3052 -1.0368 2.1780 3.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6933 -152.9281 -132.1419 3.0393 1.1255 2.4911

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