GENERAL INFO

Title: 000292444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2
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: -938.152352661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7646 -3.0895 -2.0206 3.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0075 -111.1124 -134.3296 11.7361 2.2471 -1.4603

JOB |

Energies

Energy Value Units
SCF Done: -938.152351651 Eh
Zero-point correction 0.307357 Eh
Thermal correction to Energy 0.326889 Eh
Thermal correction to Enthalpy 0.327833 Eh
Thermal correction to Gibbs Free Energy 0.257779 Eh
Sum of electronic and zero-point Energies -937.844995 Eh
Sum of electronic and thermal Energies -937.825462 Eh
Sum of electronic and thermal Enthalpies -937.824518 Eh
Sum of electronic and thermal Free Energies -937.894573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7765 -3.1578 1.9073 3.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0297 -111.5181 -134.2227 -11.1557 1.9559 2.3144

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