GENERAL INFO

Title: 000095664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 5
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: -855.636133556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7958 1.1375 4.8248 5.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5719 -89.0924 -100.6022 2.5939 1.3856 -4.6507

JOB |

Energies

Energy Value Units
SCF Done: -855.636125594 Eh
Zero-point correction 0.207713 Eh
Thermal correction to Energy 0.223867 Eh
Thermal correction to Enthalpy 0.224811 Eh
Thermal correction to Gibbs Free Energy 0.160091 Eh
Sum of electronic and zero-point Energies -855.428413 Eh
Sum of electronic and thermal Energies -855.412259 Eh
Sum of electronic and thermal Enthalpies -855.411314 Eh
Sum of electronic and thermal Free Energies -855.476034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8639 0.1239 -4.9301 5.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8704 -87.7022 -102.4197 -2.4267 -1.4261 -1.2028

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