GENERAL INFO

Title: 000291953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2
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: -577.999414220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 1.0103 -0.8469 1.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1157 -77.7345 -91.3536 -4.7744 1.5147 -2.7371

JOB |

Energies

Energy Value Units
SCF Done: -577.999418763 Eh
Zero-point correction 0.296141 Eh
Thermal correction to Energy 0.312592 Eh
Thermal correction to Enthalpy 0.313536 Eh
Thermal correction to Gibbs Free Energy 0.253774 Eh
Sum of electronic and zero-point Energies -577.703278 Eh
Sum of electronic and thermal Energies -577.686827 Eh
Sum of electronic and thermal Enthalpies -577.685883 Eh
Sum of electronic and thermal Free Energies -577.745645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 -1.0225 0.8309 1.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8431 -77.9395 -91.5163 4.8891 -1.2993 -2.3650

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