GENERAL INFO

Title: 000250339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157437
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: -938.153839986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2870 0.1065 1.5196 6.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6200 -134.8443 -102.1814 -0.6607 -4.0774 -4.4752

JOB |

Energies

Energy Value Units
SCF Done: -938.153923141 Eh
Zero-point correction 0.308324 Eh
Thermal correction to Energy 0.327709 Eh
Thermal correction to Enthalpy 0.328654 Eh
Thermal correction to Gibbs Free Energy 0.258881 Eh
Sum of electronic and zero-point Energies -937.845599 Eh
Sum of electronic and thermal Energies -937.826214 Eh
Sum of electronic and thermal Enthalpies -937.825270 Eh
Sum of electronic and thermal Free Energies -937.895042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1224 -2.0828 0.1863 6.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5652 -102.7685 -135.4274 6.4594 -1.7440 1.1893

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