GENERAL INFO

Title: 000289455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O5
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: -1102.28432688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8212 -3.9996 -0.7447 7.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7600 -132.1955 -131.2238 -0.9556 -19.1925 -3.7062

JOB |

Energies

Energy Value Units
SCF Done: -1102.28434151 Eh
Zero-point correction 0.275026 Eh
Thermal correction to Energy 0.295642 Eh
Thermal correction to Enthalpy 0.296586 Eh
Thermal correction to Gibbs Free Energy 0.222167 Eh
Sum of electronic and zero-point Energies -1102.009315 Eh
Sum of electronic and thermal Energies -1101.988699 Eh
Sum of electronic and thermal Enthalpies -1101.987755 Eh
Sum of electronic and thermal Free Energies -1102.062175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3633 3.1476 0.1672 7.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6904 -132.2956 -130.4641 2.1584 19.1912 -0.5231

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