GENERAL INFO

Title: 000263093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2
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: -576.738716494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 -0.1621 0.9265 1.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9020 -79.2368 -87.6741 2.5880 1.2036 2.7067

JOB |

Energies

Energy Value Units
SCF Done: -576.738770960 Eh
Zero-point correction 0.273175 Eh
Thermal correction to Energy 0.288461 Eh
Thermal correction to Enthalpy 0.289405 Eh
Thermal correction to Gibbs Free Energy 0.230705 Eh
Sum of electronic and zero-point Energies -576.465596 Eh
Sum of electronic and thermal Energies -576.450310 Eh
Sum of electronic and thermal Enthalpies -576.449366 Eh
Sum of electronic and thermal Free Energies -576.508066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 -0.3365 0.9209 1.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0025 -79.1008 -87.9528 3.0128 -0.1638 2.2029

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