GENERAL INFO

Title: 000231851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2
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: -695.748310259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4933 -0.7588 -0.6216 1.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4354 -93.4584 -112.1183 1.1691 -0.4406 -0.3594

JOB |

Energies

Energy Value Units
SCF Done: -695.748285446 Eh
Zero-point correction 0.379943 Eh
Thermal correction to Energy 0.400864 Eh
Thermal correction to Enthalpy 0.401808 Eh
Thermal correction to Gibbs Free Energy 0.332384 Eh
Sum of electronic and zero-point Energies -695.368342 Eh
Sum of electronic and thermal Energies -695.347422 Eh
Sum of electronic and thermal Enthalpies -695.346477 Eh
Sum of electronic and thermal Free Energies -695.415901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3641 -0.8107 -0.8201 1.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5076 -93.5845 -111.9093 1.4918 -1.8525 0.4581

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