GENERAL INFO

Title: 000044623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28635
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: -613.672679749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5029 2.1857 0.0845 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1592 -77.3668 -95.0214 0.7400 -0.0018 0.5193

JOB |

Energies

Energy Value Units
SCF Done: -613.672686094 Eh
Zero-point correction 0.262301 Eh
Thermal correction to Energy 0.276022 Eh
Thermal correction to Enthalpy 0.276966 Eh
Thermal correction to Gibbs Free Energy 0.222791 Eh
Sum of electronic and zero-point Energies -613.410385 Eh
Sum of electronic and thermal Energies -613.396664 Eh
Sum of electronic and thermal Enthalpies -613.395720 Eh
Sum of electronic and thermal Free Energies -613.449895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5411 2.1769 0.0739 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0821 -77.5648 -95.0256 0.6974 0.1275 0.4229

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