GENERAL INFO

Title: 000182518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1
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: -787.899648718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2421 -0.0702 2.5234 2.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2777 -111.8645 -117.5607 2.3056 5.7460 -0.9308

JOB |

Energies

Energy Value Units
SCF Done: -787.899615987 Eh
Zero-point correction 0.300895 Eh
Thermal correction to Energy 0.317774 Eh
Thermal correction to Enthalpy 0.318718 Eh
Thermal correction to Gibbs Free Energy 0.252612 Eh
Sum of electronic and zero-point Energies -787.598721 Eh
Sum of electronic and thermal Energies -787.581842 Eh
Sum of electronic and thermal Enthalpies -787.580898 Eh
Sum of electronic and thermal Free Energies -787.647004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1473 -2.2081 1.3130 2.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7659 -115.1696 -114.8707 -3.3840 4.5291 3.3186

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