GENERAL INFO

Title: 000229522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2
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: -728.984395865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2125 -2.3285 1.8959 3.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2517 -95.8644 -97.5631 -4.1452 -1.2329 -2.4702

JOB |

Energies

Energy Value Units
SCF Done: -728.984345577 Eh
Zero-point correction 0.298461 Eh
Thermal correction to Energy 0.315737 Eh
Thermal correction to Enthalpy 0.316681 Eh
Thermal correction to Gibbs Free Energy 0.251364 Eh
Sum of electronic and zero-point Energies -728.685885 Eh
Sum of electronic and thermal Energies -728.668609 Eh
Sum of electronic and thermal Enthalpies -728.667665 Eh
Sum of electronic and thermal Free Energies -728.732981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5078 1.9363 1.9667 3.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4518 -97.6487 -97.2249 -4.7431 0.5360 2.2278

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