GENERAL INFO

Title: 000271290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O5
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: -1141.51907678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5060 -2.0492 1.7414 2.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0267 -133.2547 -151.0151 -4.5145 6.7867 -12.7918

JOB |

Energies

Energy Value Units
SCF Done: -1141.51907763 Eh
Zero-point correction 0.304699 Eh
Thermal correction to Energy 0.324639 Eh
Thermal correction to Enthalpy 0.325583 Eh
Thermal correction to Gibbs Free Energy 0.254113 Eh
Sum of electronic and zero-point Energies -1141.214379 Eh
Sum of electronic and thermal Energies -1141.194439 Eh
Sum of electronic and thermal Enthalpies -1141.193494 Eh
Sum of electronic and thermal Free Energies -1141.264965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3729 -1.0496 0.8665 2.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4315 -131.5737 -146.7865 6.2258 2.7429 -15.8681

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