GENERAL INFO

Title: 000039425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.247774428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 4.3901 -0.0309 4.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3077 -79.0878 -106.1831 -0.1191 -3.8487 -0.2279

JOB |

Energies

Energy Value Units
SCF Done: -766.247762722 Eh
Zero-point correction 0.296919 Eh
Thermal correction to Energy 0.313473 Eh
Thermal correction to Enthalpy 0.314418 Eh
Thermal correction to Gibbs Free Energy 0.252075 Eh
Sum of electronic and zero-point Energies -765.950844 Eh
Sum of electronic and thermal Energies -765.934289 Eh
Sum of electronic and thermal Enthalpies -765.933345 Eh
Sum of electronic and thermal Free Energies -765.995688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 4.0002 0.0015 4.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0951 -79.7680 -106.3984 0.0046 -1.5419 0.0014

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