GENERAL INFO

Title: 000009927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 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: -864.211249889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2299 2.0422 0.4585 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7561 -106.8082 -130.0006 -2.6360 0.0766 2.5817

JOB |

Energies

Energy Value Units
SCF Done: -864.211272069 Eh
Zero-point correction 0.326727 Eh
Thermal correction to Energy 0.345420 Eh
Thermal correction to Enthalpy 0.346365 Eh
Thermal correction to Gibbs Free Energy 0.278533 Eh
Sum of electronic and zero-point Energies -863.884545 Eh
Sum of electronic and thermal Energies -863.865852 Eh
Sum of electronic and thermal Enthalpies -863.864908 Eh
Sum of electronic and thermal Free Energies -863.932739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3923 -2.0259 -0.4181 2.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3640 -107.6072 -130.0916 2.5464 0.4788 2.0629

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