GENERAL INFO

Title: 000224053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131286
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: -689.762827797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9154 1.1505 0.2611 2.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4352 -87.3363 -104.7979 5.8290 1.3760 3.7954

JOB |

Energies

Energy Value Units
SCF Done: -689.762894033 Eh
Zero-point correction 0.270915 Eh
Thermal correction to Energy 0.286548 Eh
Thermal correction to Enthalpy 0.287492 Eh
Thermal correction to Gibbs Free Energy 0.228023 Eh
Sum of electronic and zero-point Energies -689.491979 Eh
Sum of electronic and thermal Energies -689.476346 Eh
Sum of electronic and thermal Enthalpies -689.475402 Eh
Sum of electronic and thermal Free Energies -689.534871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9166 1.1764 0.0129 2.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0847 -86.4977 -105.5907 5.8347 0.0245 0.0147

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