GENERAL INFO

Title: 000283356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2
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: -385.271414082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4505 0.2598 -1.0141 1.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6648 -53.8138 -57.2242 0.3510 2.0181 -0.4243

JOB |

Energies

Energy Value Units
SCF Done: -385.271403260 Eh
Zero-point correction 0.226791 Eh
Thermal correction to Energy 0.236560 Eh
Thermal correction to Enthalpy 0.237504 Eh
Thermal correction to Gibbs Free Energy 0.192601 Eh
Sum of electronic and zero-point Energies -385.044612 Eh
Sum of electronic and thermal Energies -385.034843 Eh
Sum of electronic and thermal Enthalpies -385.033899 Eh
Sum of electronic and thermal Free Energies -385.078802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4341 -0.2653 1.0358 1.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5408 -53.8077 -57.3700 -0.3551 -2.1546 -0.3973

Report data Creative Commons License
This HTML file Creative Commons License