GENERAL INFO

Title: 000164850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104115
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: -385.229901224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 -1.3937 -0.5641 1.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2474 -57.7412 -57.4037 1.3731 -0.6516 1.0621

JOB |

Energies

Energy Value Units
SCF Done: -385.229878843 Eh
Zero-point correction 0.222711 Eh
Thermal correction to Energy 0.234024 Eh
Thermal correction to Enthalpy 0.234969 Eh
Thermal correction to Gibbs Free Energy 0.185019 Eh
Sum of electronic and zero-point Energies -385.007168 Eh
Sum of electronic and thermal Energies -384.995854 Eh
Sum of electronic and thermal Enthalpies -384.994910 Eh
Sum of electronic and thermal Free Energies -385.044859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 1.4209 -0.4915 1.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2564 -57.7491 -57.5549 1.4305 0.7334 -0.9462

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