GENERAL INFO

Title: 000224512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130969
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: -938.181658026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9684 -2.9849 1.1454 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5559 -123.6229 -132.1277 -11.0386 0.5292 6.1097

JOB |

Energies

Energy Value Units
SCF Done: -938.181671910 Eh
Zero-point correction 0.308167 Eh
Thermal correction to Energy 0.327595 Eh
Thermal correction to Enthalpy 0.328539 Eh
Thermal correction to Gibbs Free Energy 0.258989 Eh
Sum of electronic and zero-point Energies -937.873505 Eh
Sum of electronic and thermal Energies -937.854077 Eh
Sum of electronic and thermal Enthalpies -937.853133 Eh
Sum of electronic and thermal Free Energies -937.922683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9322 -2.8485 1.5240 4.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4707 -120.5510 -134.1667 -11.4893 1.1121 4.6974

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