GENERAL INFO

Title: 000213321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -938.213313522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9564 0.1165 2.9302 3.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0019 -119.6651 -131.7676 2.5437 0.4122 0.7333

JOB |

Energies

Energy Value Units
SCF Done: -938.213307335 Eh
Zero-point correction 0.307689 Eh
Thermal correction to Energy 0.327360 Eh
Thermal correction to Enthalpy 0.328304 Eh
Thermal correction to Gibbs Free Energy 0.258608 Eh
Sum of electronic and zero-point Energies -937.905618 Eh
Sum of electronic and thermal Energies -937.885947 Eh
Sum of electronic and thermal Enthalpies -937.885003 Eh
Sum of electronic and thermal Free Energies -937.954700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5262 -0.7567 2.9436 3.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0636 -118.9590 -131.6386 2.9568 -1.4200 0.9365

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