GENERAL INFO

Title: 000291379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181911
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: -864.207259080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2363 -4.0570 -0.2132 9.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2474 -115.5049 -133.3704 7.3883 0.8187 1.3741

JOB |

Energies

Energy Value Units
SCF Done: -864.207260759 Eh
Zero-point correction 0.325147 Eh
Thermal correction to Energy 0.345082 Eh
Thermal correction to Enthalpy 0.346026 Eh
Thermal correction to Gibbs Free Energy 0.273628 Eh
Sum of electronic and zero-point Energies -863.882114 Eh
Sum of electronic and thermal Energies -863.862179 Eh
Sum of electronic and thermal Enthalpies -863.861235 Eh
Sum of electronic and thermal Free Energies -863.933633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2630 4.0083 0.0334 9.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1425 -115.6817 -133.4773 8.8179 0.2362 -0.0932

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