GENERAL INFO

Title: 000290940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182283
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: -728.956482569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0884 -0.9155 1.4372 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0315 -93.4658 -108.9062 -4.4079 -1.5292 -1.0875

JOB |

Energies

Energy Value Units
SCF Done: -728.956430446 Eh
Zero-point correction 0.298145 Eh
Thermal correction to Energy 0.315110 Eh
Thermal correction to Enthalpy 0.316054 Eh
Thermal correction to Gibbs Free Energy 0.251919 Eh
Sum of electronic and zero-point Energies -728.658285 Eh
Sum of electronic and thermal Energies -728.641321 Eh
Sum of electronic and thermal Enthalpies -728.640377 Eh
Sum of electronic and thermal Free Energies -728.704511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2800 0.3765 -1.5194 2.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4938 -96.5003 -107.8006 5.4537 0.5875 -3.8479

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