GENERAL INFO

Title: 000296044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2
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: -617.196439192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8075 -0.7388 0.9149 1.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8672 -88.5227 -95.3150 -1.5896 -1.5767 1.3303

JOB |

Energies

Energy Value Units
SCF Done: -617.196433461 Eh
Zero-point correction 0.325771 Eh
Thermal correction to Energy 0.342650 Eh
Thermal correction to Enthalpy 0.343594 Eh
Thermal correction to Gibbs Free Energy 0.278637 Eh
Sum of electronic and zero-point Energies -616.870663 Eh
Sum of electronic and thermal Energies -616.853784 Eh
Sum of electronic and thermal Enthalpies -616.852839 Eh
Sum of electronic and thermal Free Energies -616.917796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8032 -0.7499 -0.9096 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2481 -88.5973 -95.3917 1.8049 -1.2837 -1.3632

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