GENERAL INFO

Title: 000184890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 6
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: -1123.41151297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2139 -6.5849 -0.4168 6.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2024 -144.1131 -132.5305 13.6839 -5.5361 1.0989

JOB |

Energies

Energy Value Units
SCF Done: -1123.41151918 Eh
Zero-point correction 0.286497 Eh
Thermal correction to Energy 0.305396 Eh
Thermal correction to Enthalpy 0.306340 Eh
Thermal correction to Gibbs Free Energy 0.239996 Eh
Sum of electronic and zero-point Energies -1123.125022 Eh
Sum of electronic and thermal Energies -1123.106123 Eh
Sum of electronic and thermal Enthalpies -1123.105179 Eh
Sum of electronic and thermal Free Energies -1123.171523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2450 -6.5725 -0.4447 6.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8098 -144.0466 -132.5021 14.5263 -5.4983 0.8674

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