GENERAL INFO

Title: 000125606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -574.330738376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0891 3.5777 0.1145 4.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5168 -83.8259 -81.0243 20.2214 7.0887 -6.7587

JOB |

Energies

Energy Value Units
SCF Done: -574.330750757 Eh
Zero-point correction 0.230713 Eh
Thermal correction to Energy 0.244100 Eh
Thermal correction to Enthalpy 0.245044 Eh
Thermal correction to Gibbs Free Energy 0.188641 Eh
Sum of electronic and zero-point Energies -574.100038 Eh
Sum of electronic and thermal Energies -574.086651 Eh
Sum of electronic and thermal Enthalpies -574.085706 Eh
Sum of electronic and thermal Free Energies -574.142110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8628 3.7020 0.0700 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2124 -86.7036 -80.6253 21.3012 6.0121 -6.2502

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