GENERAL INFO

Title: 000034389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1216.40191775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9152 -6.3075 -2.9078 7.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9316 -148.5238 -154.1260 -10.9080 9.8984 -3.9898

JOB |

Energies

Energy Value Units
SCF Done: -1216.40188439 Eh
Zero-point correction 0.289490 Eh
Thermal correction to Energy 0.312291 Eh
Thermal correction to Enthalpy 0.313235 Eh
Thermal correction to Gibbs Free Energy 0.232537 Eh
Sum of electronic and zero-point Energies -1216.112394 Eh
Sum of electronic and thermal Energies -1216.089594 Eh
Sum of electronic and thermal Enthalpies -1216.088649 Eh
Sum of electronic and thermal Free Energies -1216.169347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4254 6.3139 -3.0051 7.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5285 -146.3184 -154.1005 -14.8302 -8.6299 3.9599

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