GENERAL INFO

Title: 000041988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 5
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: -1217.70891438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5303 -0.8124 0.1742 1.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1214 -139.3586 -152.1267 -0.1704 0.5524 1.1485

JOB |

Energies

Energy Value Units
SCF Done: -1217.70887658 Eh
Zero-point correction 0.311597 Eh
Thermal correction to Energy 0.334465 Eh
Thermal correction to Enthalpy 0.335409 Eh
Thermal correction to Gibbs Free Energy 0.258491 Eh
Sum of electronic and zero-point Energies -1217.397280 Eh
Sum of electronic and thermal Energies -1217.374411 Eh
Sum of electronic and thermal Enthalpies -1217.373467 Eh
Sum of electronic and thermal Free Energies -1217.450386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5370 -0.8027 -0.1617 1.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3532 -139.4753 -152.0571 -0.0238 0.6499 -1.4253

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