GENERAL INFO

Title: 000095733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60688
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: -386.486361500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3177 -1.1100 -1.9322 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0797 -59.8896 -58.4775 -3.1760 -5.3913 -3.8942

JOB |

Energies

Energy Value Units
SCF Done: -386.486309858 Eh
Zero-point correction 0.246777 Eh
Thermal correction to Energy 0.259481 Eh
Thermal correction to Enthalpy 0.260425 Eh
Thermal correction to Gibbs Free Energy 0.206769 Eh
Sum of electronic and zero-point Energies -386.239533 Eh
Sum of electronic and thermal Energies -386.226829 Eh
Sum of electronic and thermal Enthalpies -386.225885 Eh
Sum of electronic and thermal Free Energies -386.279541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3395 0.9308 2.0210 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9577 -59.2193 -59.4156 2.6201 5.5760 -4.0530

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