GENERAL INFO

Title: 000238376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO
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: -863.022620594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3090 2.3195 2.0937 4.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4769 -120.4874 -119.1879 12.3725 6.1990 -5.6605

JOB |

Energies

Energy Value Units
SCF Done: -863.022535390 Eh
Zero-point correction 0.304567 Eh
Thermal correction to Energy 0.322351 Eh
Thermal correction to Enthalpy 0.323296 Eh
Thermal correction to Gibbs Free Energy 0.256217 Eh
Sum of electronic and zero-point Energies -862.717968 Eh
Sum of electronic and thermal Energies -862.700184 Eh
Sum of electronic and thermal Enthalpies -862.699240 Eh
Sum of electronic and thermal Free Energies -862.766318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1966 2.4848 -2.0789 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0889 -121.8663 -119.1498 -12.1050 6.1582 5.8005

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