GENERAL INFO

Title: 000145519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -504.201019192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4682 0.0000 1.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3755 -76.4898 -76.9071 0.0001 -1.2436 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -504.200993186 Eh
Zero-point correction 0.327967 Eh
Thermal correction to Energy 0.344556 Eh
Thermal correction to Enthalpy 0.345501 Eh
Thermal correction to Gibbs Free Energy 0.283164 Eh
Sum of electronic and zero-point Energies -503.873027 Eh
Sum of electronic and thermal Energies -503.856437 Eh
Sum of electronic and thermal Enthalpies -503.855493 Eh
Sum of electronic and thermal Free Energies -503.917829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4679 0.0000 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2619 -76.5768 -77.0207 0.0000 -1.3039 0.0000

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