GENERAL INFO

Title: 000034408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21287
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: -1217.63114636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9219 5.5219 0.2570 6.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0650 -153.9977 -147.9091 9.4779 -1.5947 3.3661

JOB |

Energies

Energy Value Units
SCF Done: -1217.63113973 Eh
Zero-point correction 0.312554 Eh
Thermal correction to Energy 0.335598 Eh
Thermal correction to Enthalpy 0.336543 Eh
Thermal correction to Gibbs Free Energy 0.257252 Eh
Sum of electronic and zero-point Energies -1217.318586 Eh
Sum of electronic and thermal Energies -1217.295541 Eh
Sum of electronic and thermal Enthalpies -1217.294597 Eh
Sum of electronic and thermal Free Energies -1217.373888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9589 -2.6235 4.8434 6.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9676 -152.5654 -149.7548 5.9687 -7.8878 4.1718

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