GENERAL INFO

Title: 000065700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -728.988221260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6071 0.3778 0.7640 1.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3487 -94.9900 -107.3977 0.5891 1.9745 -5.3351

JOB |

Energies

Energy Value Units
SCF Done: -728.988220671 Eh
Zero-point correction 0.301556 Eh
Thermal correction to Energy 0.317177 Eh
Thermal correction to Enthalpy 0.318121 Eh
Thermal correction to Gibbs Free Energy 0.259240 Eh
Sum of electronic and zero-point Energies -728.686664 Eh
Sum of electronic and thermal Energies -728.671043 Eh
Sum of electronic and thermal Enthalpies -728.670099 Eh
Sum of electronic and thermal Free Energies -728.728981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5649 0.3722 0.7984 1.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2236 -94.7229 -107.9701 0.6656 1.7243 -5.0552

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