GENERAL INFO

Title: 000039892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -616.028072209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8659 -0.5197 -1.2592 4.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4399 -89.3515 -93.2419 -0.9155 -2.1406 0.6612

JOB |

Energies

Energy Value Units
SCF Done: -616.028111264 Eh
Zero-point correction 0.301672 Eh
Thermal correction to Energy 0.318855 Eh
Thermal correction to Enthalpy 0.319800 Eh
Thermal correction to Gibbs Free Energy 0.255823 Eh
Sum of electronic and zero-point Energies -615.726440 Eh
Sum of electronic and thermal Energies -615.709256 Eh
Sum of electronic and thermal Enthalpies -615.708312 Eh
Sum of electronic and thermal Free Energies -615.772288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8734 -0.2557 -1.3169 4.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2361 -89.3525 -93.1969 0.0111 -2.3796 0.2657

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