GENERAL INFO

Title: 000143147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75840
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: -385.259009544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 2.0632 -0.9211 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2203 -59.1897 -60.4553 2.2696 -1.0146 1.8075

JOB |

Energies

Energy Value Units
SCF Done: -385.258950775 Eh
Zero-point correction 0.222635 Eh
Thermal correction to Energy 0.233522 Eh
Thermal correction to Enthalpy 0.234467 Eh
Thermal correction to Gibbs Free Energy 0.185960 Eh
Sum of electronic and zero-point Energies -385.036316 Eh
Sum of electronic and thermal Energies -385.025428 Eh
Sum of electronic and thermal Enthalpies -385.024484 Eh
Sum of electronic and thermal Free Energies -385.072991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4990 -2.3205 0.6042 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4464 -61.6498 -58.4229 1.1470 -0.5004 -0.6452

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