GENERAL INFO

Title: 000248022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO3
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: -1010.93968175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3742 7.2220 0.0521 7.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0691 -131.9475 -137.6106 -19.4770 -0.0538 -0.0460

JOB |

Energies

Energy Value Units
SCF Done: -1010.93968513 Eh
Zero-point correction 0.269056 Eh
Thermal correction to Energy 0.287092 Eh
Thermal correction to Enthalpy 0.288036 Eh
Thermal correction to Gibbs Free Energy 0.222172 Eh
Sum of electronic and zero-point Energies -1010.670630 Eh
Sum of electronic and thermal Energies -1010.652593 Eh
Sum of electronic and thermal Enthalpies -1010.651649 Eh
Sum of electronic and thermal Free Energies -1010.717513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3157 -7.2330 0.0052 7.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4215 -132.5388 -137.6100 18.1914 0.0084 -0.0260

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