GENERAL INFO

Title: 000228567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135392
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: -728.981625257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8286 -0.4650 1.0880 7.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6311 -109.2681 -98.5688 0.9838 -7.1452 -3.5598

JOB |

Energies

Energy Value Units
SCF Done: -728.981585093 Eh
Zero-point correction 0.298366 Eh
Thermal correction to Energy 0.314777 Eh
Thermal correction to Enthalpy 0.315721 Eh
Thermal correction to Gibbs Free Energy 0.253710 Eh
Sum of electronic and zero-point Energies -728.683219 Eh
Sum of electronic and thermal Energies -728.666808 Eh
Sum of electronic and thermal Enthalpies -728.665864 Eh
Sum of electronic and thermal Free Energies -728.727876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8337 1.1528 -0.0463 7.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2792 -97.5130 -110.3704 -7.4031 1.8542 -0.3697

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