GENERAL INFO

Title: 000117174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89724
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: -385.311223168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0255 0.5603 0.9795 1.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3889 -56.1074 -54.2666 -4.1268 -1.1155 -1.7691

JOB |

Energies

Energy Value Units
SCF Done: -385.311223524 Eh
Zero-point correction 0.226768 Eh
Thermal correction to Energy 0.237054 Eh
Thermal correction to Enthalpy 0.237998 Eh
Thermal correction to Gibbs Free Energy 0.192473 Eh
Sum of electronic and zero-point Energies -385.084455 Eh
Sum of electronic and thermal Energies -385.074170 Eh
Sum of electronic and thermal Enthalpies -385.073225 Eh
Sum of electronic and thermal Free Energies -385.118750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0395 -0.5149 0.9896 1.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2620 -56.1081 -54.4495 -4.1657 1.2609 1.8903

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