GENERAL INFO

Title: 000186492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -885.267772082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6452 3.1759 -3.2509 4.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1527 -110.5805 -139.8192 -23.7586 16.0563 -3.5141

JOB |

Energies

Energy Value Units
SCF Done: -885.267801654 Eh
Zero-point correction 0.415279 Eh
Thermal correction to Energy 0.439463 Eh
Thermal correction to Enthalpy 0.440407 Eh
Thermal correction to Gibbs Free Energy 0.356152 Eh
Sum of electronic and zero-point Energies -884.852523 Eh
Sum of electronic and thermal Energies -884.828339 Eh
Sum of electronic and thermal Enthalpies -884.827395 Eh
Sum of electronic and thermal Free Energies -884.911650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2539 3.9338 -2.5129 4.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0336 -104.4159 -139.2443 -27.5051 11.7203 0.8996

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