GENERAL INFO

Title: 000265839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2
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: -689.762105449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5587 0.3867 0.0921 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0211 -90.9816 -104.9969 -0.8002 1.2581 -3.8184

JOB |

Energies

Energy Value Units
SCF Done: -689.762088571 Eh
Zero-point correction 0.272069 Eh
Thermal correction to Energy 0.287113 Eh
Thermal correction to Enthalpy 0.288058 Eh
Thermal correction to Gibbs Free Energy 0.230859 Eh
Sum of electronic and zero-point Energies -689.490019 Eh
Sum of electronic and thermal Energies -689.474975 Eh
Sum of electronic and thermal Enthalpies -689.474031 Eh
Sum of electronic and thermal Free Energies -689.531229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5368 0.5502 0.1037 3.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7817 -91.0047 -104.9622 -1.1184 1.1235 -3.9874

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