GENERAL INFO

Title: 000252947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO3
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: -1013.30575293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6362 0.2147 -2.3336 2.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0601 -126.1466 -139.0432 0.4843 -16.9278 -6.4224

JOB |

Energies

Energy Value Units
SCF Done: -1013.30580671 Eh
Zero-point correction 0.310518 Eh
Thermal correction to Energy 0.332156 Eh
Thermal correction to Enthalpy 0.333100 Eh
Thermal correction to Gibbs Free Energy 0.255790 Eh
Sum of electronic and zero-point Energies -1012.995288 Eh
Sum of electronic and thermal Energies -1012.973651 Eh
Sum of electronic and thermal Enthalpies -1012.972707 Eh
Sum of electronic and thermal Free Energies -1013.050017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6339 -0.2798 -2.3272 2.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1491 -124.5481 -140.8057 3.8295 15.2071 7.6065

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