GENERAL INFO

Title: 000093643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -576.780939612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1680 -0.0072 -0.1306 0.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3759 -78.2380 -89.9437 1.3654 3.8365 -0.9618

JOB |

Energies

Energy Value Units
SCF Done: -576.780962181 Eh
Zero-point correction 0.279054 Eh
Thermal correction to Energy 0.292482 Eh
Thermal correction to Enthalpy 0.293426 Eh
Thermal correction to Gibbs Free Energy 0.239515 Eh
Sum of electronic and zero-point Energies -576.501908 Eh
Sum of electronic and thermal Energies -576.488480 Eh
Sum of electronic and thermal Enthalpies -576.487536 Eh
Sum of electronic and thermal Free Energies -576.541448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1669 -0.0035 0.1319 0.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3470 -78.1964 -90.0479 -1.2174 3.7265 0.6216

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