GENERAL INFO

Title: 000128058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -712.188214045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3414 -1.1308 0.3911 1.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7437 -85.0381 -98.7681 -0.6257 -1.5359 5.7173

JOB |

Energies

Energy Value Units
SCF Done: -712.188215280 Eh
Zero-point correction 0.316225 Eh
Thermal correction to Energy 0.334221 Eh
Thermal correction to Enthalpy 0.335166 Eh
Thermal correction to Gibbs Free Energy 0.269997 Eh
Sum of electronic and zero-point Energies -711.871990 Eh
Sum of electronic and thermal Energies -711.853994 Eh
Sum of electronic and thermal Enthalpies -711.853050 Eh
Sum of electronic and thermal Free Energies -711.918218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2697 -1.0313 0.7454 1.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4089 -83.0457 -100.6920 -0.7707 -0.6729 0.8729

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