GENERAL INFO

Title: 000284742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179693
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: -891.413947907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4405 2.3716 1.0454 3.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2267 -104.5482 -101.8345 17.6413 3.6331 0.6971

JOB |

Energies

Energy Value Units
SCF Done: -891.413900703 Eh
Zero-point correction 0.179417 Eh
Thermal correction to Energy 0.196204 Eh
Thermal correction to Enthalpy 0.197148 Eh
Thermal correction to Gibbs Free Energy 0.132176 Eh
Sum of electronic and zero-point Energies -891.234484 Eh
Sum of electronic and thermal Energies -891.217697 Eh
Sum of electronic and thermal Enthalpies -891.216752 Eh
Sum of electronic and thermal Free Energies -891.281725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5787 -2.1422 -1.1985 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3375 -103.0106 -101.6035 -18.9032 -5.3985 0.9086

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