GENERAL INFO

Title: 000207472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -984.584012102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0679 1.9225 0.2148 3.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5332 -144.4234 -143.3386 -6.8944 -4.3727 -1.8094

JOB |

Energies

Energy Value Units
SCF Done: -984.584010957 Eh
Zero-point correction 0.470489 Eh
Thermal correction to Energy 0.495402 Eh
Thermal correction to Enthalpy 0.496346 Eh
Thermal correction to Gibbs Free Energy 0.413004 Eh
Sum of electronic and zero-point Energies -984.113522 Eh
Sum of electronic and thermal Energies -984.088609 Eh
Sum of electronic and thermal Enthalpies -984.087665 Eh
Sum of electronic and thermal Free Energies -984.171007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0662 1.9329 0.1339 3.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2220 -145.7607 -142.7819 7.9359 -1.4004 1.2461

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