GENERAL INFO

Title: 000028526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -386.468092700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8729 1.4731 0.6209 1.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4333 -54.5858 -59.3611 4.9987 0.4877 0.1856

JOB |

Energies

Energy Value Units
SCF Done: -386.468085192 Eh
Zero-point correction 0.245874 Eh
Thermal correction to Energy 0.258474 Eh
Thermal correction to Enthalpy 0.259418 Eh
Thermal correction to Gibbs Free Energy 0.206861 Eh
Sum of electronic and zero-point Energies -386.222211 Eh
Sum of electronic and thermal Energies -386.209611 Eh
Sum of electronic and thermal Enthalpies -386.208667 Eh
Sum of electronic and thermal Free Energies -386.261224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8512 -1.5010 0.5827 1.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3312 -54.7560 -59.4041 5.1358 -0.3893 0.0509

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