GENERAL INFO

Title: 000292011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181461
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: -1013.36695389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3955 1.2669 -2.9406 5.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6555 -134.1417 -131.9418 -2.7057 -5.4888 14.1355

JOB |

Energies

Energy Value Units
SCF Done: -1013.36683992 Eh
Zero-point correction 0.314703 Eh
Thermal correction to Energy 0.333798 Eh
Thermal correction to Enthalpy 0.334742 Eh
Thermal correction to Gibbs Free Energy 0.266133 Eh
Sum of electronic and zero-point Energies -1013.052137 Eh
Sum of electronic and thermal Energies -1013.033042 Eh
Sum of electronic and thermal Enthalpies -1013.032098 Eh
Sum of electronic and thermal Free Energies -1013.100707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6094 1.7324 2.3076 5.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7566 -135.6506 -129.2918 0.3519 -4.5029 -14.7117

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