GENERAL INFO

Title: 000276867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO6
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: -891.415888771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4603 -0.1604 -1.3351 7.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9286 -96.9143 -98.5655 -7.1702 0.3235 5.5202

JOB |

Energies

Energy Value Units
SCF Done: -891.415890243 Eh
Zero-point correction 0.179314 Eh
Thermal correction to Energy 0.194616 Eh
Thermal correction to Enthalpy 0.195560 Eh
Thermal correction to Gibbs Free Energy 0.133413 Eh
Sum of electronic and zero-point Energies -891.236576 Eh
Sum of electronic and thermal Energies -891.221274 Eh
Sum of electronic and thermal Enthalpies -891.220330 Eh
Sum of electronic and thermal Free Energies -891.282477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2978 1.6319 -1.2437 7.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1203 -93.7437 -99.2027 -5.4643 -1.4047 -5.1069

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