GENERAL INFO

Title: 000201817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 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: -616.411629939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7181 2.1759 1.3331 5.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9618 -74.6170 -81.4330 -7.1149 3.3873 4.5653

JOB |

Energies

Energy Value Units
SCF Done: -616.411676095 Eh
Zero-point correction 0.321356 Eh
Thermal correction to Energy 0.335670 Eh
Thermal correction to Enthalpy 0.336614 Eh
Thermal correction to Gibbs Free Energy 0.278699 Eh
Sum of electronic and zero-point Energies -616.090320 Eh
Sum of electronic and thermal Energies -616.076006 Eh
Sum of electronic and thermal Enthalpies -616.075062 Eh
Sum of electronic and thermal Free Energies -616.132977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4444 2.1725 0.7832 4.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4726 -72.9774 -83.9727 -3.6034 4.0443 1.6410

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