GENERAL INFO

Title: 000232676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138938
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: -863.044491498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1364 -1.0569 0.4797 1.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9355 -114.1823 -121.6552 -0.3564 -0.9641 -2.8102

JOB |

Energies

Energy Value Units
SCF Done: -863.044519630 Eh
Zero-point correction 0.306966 Eh
Thermal correction to Energy 0.323071 Eh
Thermal correction to Enthalpy 0.324015 Eh
Thermal correction to Gibbs Free Energy 0.262484 Eh
Sum of electronic and zero-point Energies -862.737553 Eh
Sum of electronic and thermal Energies -862.721449 Eh
Sum of electronic and thermal Enthalpies -862.720505 Eh
Sum of electronic and thermal Free Energies -862.782036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 -0.9828 0.6201 1.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9156 -115.1556 -120.8901 -0.4986 -0.5143 -3.6584

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