GENERAL INFO

Title: 000203064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 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: -824.971097110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5289 -3.0531 0.5355 3.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4277 -109.6642 -119.5162 12.5120 7.9120 2.0775

JOB |

Energies

Energy Value Units
SCF Done: -824.971097954 Eh
Zero-point correction 0.379873 Eh
Thermal correction to Energy 0.401616 Eh
Thermal correction to Enthalpy 0.402560 Eh
Thermal correction to Gibbs Free Energy 0.326178 Eh
Sum of electronic and zero-point Energies -824.591225 Eh
Sum of electronic and thermal Energies -824.569482 Eh
Sum of electronic and thermal Enthalpies -824.568538 Eh
Sum of electronic and thermal Free Energies -824.644920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5900 -3.0681 -0.0378 3.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7059 -109.5750 -119.3592 -11.8317 8.9791 -3.2729

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