GENERAL INFO

Title: 000262003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168784
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: -938.195102435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4429 -3.2490 -0.1442 6.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8561 -116.9195 -123.0162 -6.7066 -8.3145 0.6577

JOB |

Energies

Energy Value Units
SCF Done: -938.195040614 Eh
Zero-point correction 0.309488 Eh
Thermal correction to Energy 0.328257 Eh
Thermal correction to Enthalpy 0.329201 Eh
Thermal correction to Gibbs Free Energy 0.259239 Eh
Sum of electronic and zero-point Energies -937.885553 Eh
Sum of electronic and thermal Energies -937.866784 Eh
Sum of electronic and thermal Enthalpies -937.865840 Eh
Sum of electronic and thermal Free Energies -937.935802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5006 -3.1542 0.0212 6.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1634 -116.6102 -123.7959 7.1392 -8.5426 0.3964

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