GENERAL INFO

Title: 000085530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 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: -715.581585677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6750 0.9270 0.0008 2.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3005 -96.2595 -109.5016 10.4668 -0.0333 -0.0413

JOB |

Energies

Energy Value Units
SCF Done: -715.581568828 Eh
Zero-point correction 0.368625 Eh
Thermal correction to Energy 0.388857 Eh
Thermal correction to Enthalpy 0.389801 Eh
Thermal correction to Gibbs Free Energy 0.316580 Eh
Sum of electronic and zero-point Energies -715.212944 Eh
Sum of electronic and thermal Energies -715.192712 Eh
Sum of electronic and thermal Enthalpies -715.191768 Eh
Sum of electronic and thermal Free Energies -715.264988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6643 -0.9573 -0.0048 2.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3693 -96.5885 -109.5017 -10.9943 -0.0038 -0.0048

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