GENERAL INFO

Title: 000046560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.213410592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6624 -2.9531 -1.7189 17.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
40.3968 -105.6910 -104.1166 -12.6361 5.1671 3.9419

JOB |

Energies

Energy Value Units
SCF Done: -845.213386305 Eh
Zero-point correction 0.381495 Eh
Thermal correction to Energy 0.402968 Eh
Thermal correction to Enthalpy 0.403912 Eh
Thermal correction to Gibbs Free Energy 0.328238 Eh
Sum of electronic and zero-point Energies -844.831891 Eh
Sum of electronic and thermal Energies -844.810418 Eh
Sum of electronic and thermal Enthalpies -844.809474 Eh
Sum of electronic and thermal Free Energies -844.885148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0540 1.1500 -2.7506 17.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
35.4214 -108.4882 -101.3197 -14.7061 1.3857 0.2131

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