GENERAL INFO

Title: 000182359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -963.548240325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2318 -3.0503 -0.0011 4.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4984 -137.6773 -144.6417 27.5526 -0.0048 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -963.548229350 Eh
Zero-point correction 0.459050 Eh
Thermal correction to Energy 0.484497 Eh
Thermal correction to Enthalpy 0.485442 Eh
Thermal correction to Gibbs Free Energy 0.398839 Eh
Sum of electronic and zero-point Energies -963.089179 Eh
Sum of electronic and thermal Energies -963.063732 Eh
Sum of electronic and thermal Enthalpies -963.062788 Eh
Sum of electronic and thermal Free Energies -963.149391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2175 3.0654 -0.0028 4.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5471 -138.3178 -144.6417 28.8641 -0.0083 -0.0080

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