GENERAL INFO

Title: 000040274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25724
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: -386.490293046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2139 -1.0446 -0.2160 1.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9660 -59.9030 -59.3194 -3.1520 -5.2658 -0.1048

JOB |

Energies

Energy Value Units
SCF Done: -386.490273247 Eh
Zero-point correction 0.245734 Eh
Thermal correction to Energy 0.258280 Eh
Thermal correction to Enthalpy 0.259224 Eh
Thermal correction to Gibbs Free Energy 0.207522 Eh
Sum of electronic and zero-point Energies -386.244539 Eh
Sum of electronic and thermal Energies -386.231993 Eh
Sum of electronic and thermal Enthalpies -386.231049 Eh
Sum of electronic and thermal Free Energies -386.282751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1931 -1.0309 0.2881 1.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9392 -59.8310 -59.5124 2.8793 -5.3906 0.0796

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