GENERAL INFO

Title: 000214473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2
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: -651.680096808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3565 0.6353 1.3079 6.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4976 -80.9168 -101.5251 -5.8465 -1.7313 0.2362

JOB |

Energies

Energy Value Units
SCF Done: -651.680091917 Eh
Zero-point correction 0.266244 Eh
Thermal correction to Energy 0.280734 Eh
Thermal correction to Enthalpy 0.281678 Eh
Thermal correction to Gibbs Free Energy 0.222797 Eh
Sum of electronic and zero-point Energies -651.413848 Eh
Sum of electronic and thermal Energies -651.399358 Eh
Sum of electronic and thermal Enthalpies -651.398414 Eh
Sum of electronic and thermal Free Energies -651.457294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3637 -0.5992 1.2896 6.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2844 -80.8739 -101.5056 -5.5603 1.7040 -0.5956

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