GENERAL INFO

Title: 000078013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53439
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: -385.284096107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1698 0.0009 -0.2266 0.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2546 -54.8036 -60.6251 0.0011 3.5763 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -385.284096819 Eh
Zero-point correction 0.226765 Eh
Thermal correction to Energy 0.236628 Eh
Thermal correction to Enthalpy 0.237572 Eh
Thermal correction to Gibbs Free Energy 0.192006 Eh
Sum of electronic and zero-point Energies -385.057332 Eh
Sum of electronic and thermal Energies -385.047469 Eh
Sum of electronic and thermal Enthalpies -385.046524 Eh
Sum of electronic and thermal Free Energies -385.092090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1701 0.0007 0.2263 0.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2319 -54.8036 -60.6409 -0.0052 3.5706 0.0067

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