GENERAL INFO

Title: 000223224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO2
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: -939.361088474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3941 -0.9722 -1.0137 1.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0951 -110.0708 -127.6260 6.6193 -6.6833 10.6078

JOB |

Energies

Energy Value Units
SCF Done: -939.361077585 Eh
Zero-point correction 0.330607 Eh
Thermal correction to Energy 0.350404 Eh
Thermal correction to Enthalpy 0.351348 Eh
Thermal correction to Gibbs Free Energy 0.279076 Eh
Sum of electronic and zero-point Energies -939.030471 Eh
Sum of electronic and thermal Energies -939.010673 Eh
Sum of electronic and thermal Enthalpies -939.009729 Eh
Sum of electronic and thermal Free Energies -939.082002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4345 0.9443 -1.0236 1.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9352 -110.9422 -127.0669 6.9127 6.5260 -10.8626

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