GENERAL INFO

Title: 000269069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O5
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: -1064.21470667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3663 1.0976 -0.2049 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2864 -130.4211 -129.0729 -15.5739 22.6971 0.8194

JOB |

Energies

Energy Value Units
SCF Done: -1064.21468340 Eh
Zero-point correction 0.269012 Eh
Thermal correction to Energy 0.289174 Eh
Thermal correction to Enthalpy 0.290119 Eh
Thermal correction to Gibbs Free Energy 0.217988 Eh
Sum of electronic and zero-point Energies -1063.945672 Eh
Sum of electronic and thermal Energies -1063.925509 Eh
Sum of electronic and thermal Enthalpies -1063.924565 Eh
Sum of electronic and thermal Free Energies -1063.996695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0317 1.7025 1.0774 4.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6275 -120.5769 -130.4273 -29.1299 4.4326 1.0275

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