GENERAL INFO

Title: 000261952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168814
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: -651.726081582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0638 0.8966 0.8649 1.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9975 -92.8618 -85.9215 -3.6768 2.0788 -4.5204

JOB |

Energies

Energy Value Units
SCF Done: -651.726136603 Eh
Zero-point correction 0.264975 Eh
Thermal correction to Energy 0.280494 Eh
Thermal correction to Enthalpy 0.281438 Eh
Thermal correction to Gibbs Free Energy 0.221642 Eh
Sum of electronic and zero-point Energies -651.461161 Eh
Sum of electronic and thermal Energies -651.445643 Eh
Sum of electronic and thermal Enthalpies -651.444698 Eh
Sum of electronic and thermal Free Energies -651.504494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1364 -0.1676 1.2284 1.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5818 -86.0400 -93.1944 -3.6371 0.5899 5.1063

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