GENERAL INFO

Title: 000185487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -613.674077165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5339 -3.2785 -0.4420 3.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9738 -76.2391 -95.0876 -6.1332 -0.1318 1.6094

JOB |

Energies

Energy Value Units
SCF Done: -613.674050093 Eh
Zero-point correction 0.263393 Eh
Thermal correction to Energy 0.276519 Eh
Thermal correction to Enthalpy 0.277463 Eh
Thermal correction to Gibbs Free Energy 0.224579 Eh
Sum of electronic and zero-point Energies -613.410657 Eh
Sum of electronic and thermal Energies -613.397531 Eh
Sum of electronic and thermal Enthalpies -613.396587 Eh
Sum of electronic and thermal Free Energies -613.449471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4255 -3.2957 -0.4317 3.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6624 -76.9154 -95.0950 -6.5111 -0.0382 1.4790

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