GENERAL INFO

Title: 000238986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145068
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: -728.998675801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1179 1.5544 0.0778 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8253 -94.4146 -114.1400 0.9321 -0.8180 4.3308

JOB |

Energies

Energy Value Units
SCF Done: -728.998670308 Eh
Zero-point correction 0.301165 Eh
Thermal correction to Energy 0.316853 Eh
Thermal correction to Enthalpy 0.317798 Eh
Thermal correction to Gibbs Free Energy 0.257343 Eh
Sum of electronic and zero-point Energies -728.697506 Eh
Sum of electronic and thermal Energies -728.681817 Eh
Sum of electronic and thermal Enthalpies -728.680873 Eh
Sum of electronic and thermal Free Energies -728.741327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1056 1.5561 -0.0603 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8330 -94.4429 -114.2454 -0.7334 -0.8394 -4.1259

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