GENERAL INFO

Title: 000145636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -618.408679576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5018 0.6668 0.0056 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6666 -92.0112 -95.8917 -4.4447 -0.3407 0.3325

JOB |

Energies

Energy Value Units
SCF Done: -618.408660983 Eh
Zero-point correction 0.345212 Eh
Thermal correction to Energy 0.363436 Eh
Thermal correction to Enthalpy 0.364381 Eh
Thermal correction to Gibbs Free Energy 0.301230 Eh
Sum of electronic and zero-point Energies -618.063449 Eh
Sum of electronic and thermal Energies -618.045225 Eh
Sum of electronic and thermal Enthalpies -618.044280 Eh
Sum of electronic and thermal Free Energies -618.107431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4995 -0.6754 0.0024 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7788 -92.0793 -95.9165 -4.5774 0.0197 -0.0979

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