GENERAL INFO

Title: 000094724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 4
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: -933.892282601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6419 5.7810 -0.5397 7.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5362 -99.9491 -120.7652 0.0596 0.7436 -2.0129

JOB |

Energies

Energy Value Units
SCF Done: -933.892255914 Eh
Zero-point correction 0.250290 Eh
Thermal correction to Energy 0.267619 Eh
Thermal correction to Enthalpy 0.268564 Eh
Thermal correction to Gibbs Free Energy 0.203257 Eh
Sum of electronic and zero-point Energies -933.641966 Eh
Sum of electronic and thermal Energies -933.624636 Eh
Sum of electronic and thermal Enthalpies -933.623692 Eh
Sum of electronic and thermal Free Energies -933.688998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9335 5.5604 -0.0037 7.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8029 -100.6494 -120.9716 -0.6120 -0.0520 -0.0085

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