GENERAL INFO

Title: 000066681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -827.133968847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 1.6659 -0.0030 1.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8229 -119.7078 -120.7340 0.0306 0.4374 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -827.134059152 Eh
Zero-point correction 0.330317 Eh
Thermal correction to Energy 0.347896 Eh
Thermal correction to Enthalpy 0.348841 Eh
Thermal correction to Gibbs Free Energy 0.281947 Eh
Sum of electronic and zero-point Energies -826.803742 Eh
Sum of electronic and thermal Energies -826.786163 Eh
Sum of electronic and thermal Enthalpies -826.785219 Eh
Sum of electronic and thermal Free Energies -826.852112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.6657 -0.0008 1.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8499 -119.7130 -120.7014 -0.0035 0.5869 -0.0027

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