GENERAL INFO

Title: 000041162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27593
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: -613.654688005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9886 -2.6008 -0.8956 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8353 -80.5281 -90.4787 5.5059 1.0367 4.7440

JOB |

Energies

Energy Value Units
SCF Done: -613.654703264 Eh
Zero-point correction 0.264125 Eh
Thermal correction to Energy 0.276500 Eh
Thermal correction to Enthalpy 0.277444 Eh
Thermal correction to Gibbs Free Energy 0.225315 Eh
Sum of electronic and zero-point Energies -613.390578 Eh
Sum of electronic and thermal Energies -613.378203 Eh
Sum of electronic and thermal Enthalpies -613.377259 Eh
Sum of electronic and thermal Free Energies -613.429388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9418 2.6691 -0.7301 2.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9010 -79.2253 -92.0508 -5.8052 1.3624 -2.3212

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