GENERAL INFO

Title: 000202012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121455
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -617.866870346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1007 -1.1585 -0.6329 1.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
7.9949 -61.7772 -76.4794 -4.6423 0.3619 5.7249

JOB |

Energies

Energy Value Units
SCF Done: -617.866828926 Eh
Zero-point correction 0.353469 Eh
Thermal correction to Energy 0.370429 Eh
Thermal correction to Enthalpy 0.371373 Eh
Thermal correction to Gibbs Free Energy 0.307668 Eh
Sum of electronic and zero-point Energies -617.513360 Eh
Sum of electronic and thermal Energies -617.496400 Eh
Sum of electronic and thermal Enthalpies -617.495456 Eh
Sum of electronic and thermal Free Energies -617.559161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8694 0.6777 -0.3114 2.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
8.5189 -61.6526 -76.8903 -3.0108 -1.6935 -5.0585

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