GENERAL INFO

Title: 000207672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -845.527910149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3552 1.3306 -1.0223 1.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4301 -119.3935 -124.4359 -0.3605 -5.0131 -4.0962

JOB |

Energies

Energy Value Units
SCF Done: -845.527883093 Eh
Zero-point correction 0.361287 Eh
Thermal correction to Energy 0.380630 Eh
Thermal correction to Enthalpy 0.381574 Eh
Thermal correction to Gibbs Free Energy 0.312950 Eh
Sum of electronic and zero-point Energies -845.166596 Eh
Sum of electronic and thermal Energies -845.147253 Eh
Sum of electronic and thermal Enthalpies -845.146309 Eh
Sum of electronic and thermal Free Energies -845.214933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 1.2955 1.1012 1.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4382 -119.7273 -124.2543 0.8918 -5.2875 3.9034

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