GENERAL INFO

Title: 000148342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -767.081054751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5309 -3.7172 -0.2781 4.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0528 -102.1008 -118.1698 3.9692 -1.7312 -0.7792

JOB |

Energies

Energy Value Units
SCF Done: -767.081040910 Eh
Zero-point correction 0.306276 Eh
Thermal correction to Energy 0.322894 Eh
Thermal correction to Enthalpy 0.323838 Eh
Thermal correction to Gibbs Free Energy 0.262055 Eh
Sum of electronic and zero-point Energies -766.774764 Eh
Sum of electronic and thermal Energies -766.758147 Eh
Sum of electronic and thermal Enthalpies -766.757203 Eh
Sum of electronic and thermal Free Energies -766.818985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2263 -3.1346 0.2553 4.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5264 -101.1355 -118.2027 -4.4348 -1.3493 1.1068

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