GENERAL INFO

Title: 000142690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -385.250045995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0765 0.0241 0.1447 0.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3697 -54.2167 -60.7284 0.0335 1.5748 -0.0211

JOB |

Energies

Energy Value Units
SCF Done: -385.250039472 Eh
Zero-point correction 0.226494 Eh
Thermal correction to Energy 0.235379 Eh
Thermal correction to Enthalpy 0.236323 Eh
Thermal correction to Gibbs Free Energy 0.193559 Eh
Sum of electronic and zero-point Energies -385.023546 Eh
Sum of electronic and thermal Energies -385.014661 Eh
Sum of electronic and thermal Enthalpies -385.013717 Eh
Sum of electronic and thermal Free Energies -385.056480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 0.0242 0.1458 0.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3182 -54.2169 -60.7784 0.0287 1.4567 -0.0221

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