GENERAL INFO

Title: 000212885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO5
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: -1009.03302769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6346 -0.5231 -1.8829 4.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8147 -118.4596 -113.8931 14.0674 19.8573 9.4102

JOB |

Energies

Energy Value Units
SCF Done: -1009.03303402 Eh
Zero-point correction 0.252311 Eh
Thermal correction to Energy 0.271734 Eh
Thermal correction to Enthalpy 0.272678 Eh
Thermal correction to Gibbs Free Energy 0.201725 Eh
Sum of electronic and zero-point Energies -1008.780723 Eh
Sum of electronic and thermal Energies -1008.761300 Eh
Sum of electronic and thermal Enthalpies -1008.760356 Eh
Sum of electronic and thermal Free Energies -1008.831309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6076 1.8181 -0.8416 4.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9551 -106.4838 -125.8675 23.7463 -1.1219 -0.0580

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