GENERAL INFO

Title: 000143224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -577.957686481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8208 0.0000 0.0000 0.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9667 -77.9542 -89.3346 -0.0002 0.0001 -1.5053

JOB |

Energies

Energy Value Units
SCF Done: -577.957731918 Eh
Zero-point correction 0.295927 Eh
Thermal correction to Energy 0.311967 Eh
Thermal correction to Enthalpy 0.312911 Eh
Thermal correction to Gibbs Free Energy 0.254324 Eh
Sum of electronic and zero-point Energies -577.661804 Eh
Sum of electronic and thermal Energies -577.645765 Eh
Sum of electronic and thermal Enthalpies -577.644821 Eh
Sum of electronic and thermal Free Energies -577.703408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8212 0.0000 0.0000 0.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1488 -77.7720 -89.5171 -0.0001 0.0000 -0.4032

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