GENERAL INFO

Title: 000292940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO6
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: -1084.20880756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1475 -1.2071 -1.0062 5.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3281 -127.2602 -120.4134 -9.6703 19.6553 5.1840

JOB |

Energies

Energy Value Units
SCF Done: -1084.20885996 Eh
Zero-point correction 0.254873 Eh
Thermal correction to Energy 0.275976 Eh
Thermal correction to Enthalpy 0.276920 Eh
Thermal correction to Gibbs Free Energy 0.203039 Eh
Sum of electronic and zero-point Energies -1083.953987 Eh
Sum of electronic and thermal Energies -1083.932884 Eh
Sum of electronic and thermal Enthalpies -1083.931940 Eh
Sum of electronic and thermal Free Energies -1084.005821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2083 -0.7726 -1.1174 5.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5405 -127.9400 -119.2809 -13.5820 17.9086 3.0269

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