GENERAL INFO

Title: 000080789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 3
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: -1067.45652163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3592 -1.4746 0.0946 2.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7977 -128.9483 -144.4561 -14.3940 4.4346 1.5216

JOB |

Energies

Energy Value Units
SCF Done: -1067.45651458 Eh
Zero-point correction 0.307785 Eh
Thermal correction to Energy 0.328182 Eh
Thermal correction to Enthalpy 0.329126 Eh
Thermal correction to Gibbs Free Energy 0.256819 Eh
Sum of electronic and zero-point Energies -1067.148730 Eh
Sum of electronic and thermal Energies -1067.128333 Eh
Sum of electronic and thermal Enthalpies -1067.127389 Eh
Sum of electronic and thermal Free Energies -1067.199695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3342 -1.5128 -0.1104 2.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1878 -128.4423 -144.5453 14.5830 4.5821 -1.2216

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