GENERAL INFO

Title: 000211443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO
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: -864.199355286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7172 -1.2565 -0.4345 5.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6302 -114.8698 -128.6826 9.6679 3.0358 8.1945

JOB |

Energies

Energy Value Units
SCF Done: -864.199360323 Eh
Zero-point correction 0.326078 Eh
Thermal correction to Energy 0.345429 Eh
Thermal correction to Enthalpy 0.346373 Eh
Thermal correction to Gibbs Free Energy 0.277189 Eh
Sum of electronic and zero-point Energies -863.873283 Eh
Sum of electronic and thermal Energies -863.853932 Eh
Sum of electronic and thermal Enthalpies -863.852987 Eh
Sum of electronic and thermal Free Energies -863.922172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7005 1.3951 -0.0918 5.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2358 -111.4973 -132.4787 -10.0642 1.3029 0.9210

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