GENERAL INFO

Title: 000246319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151773
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: -891.369693893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6410 0.5833 3.2092 7.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3697 -105.2625 -100.0143 -2.9775 -3.5796 -1.2108

JOB |

Energies

Energy Value Units
SCF Done: -891.369706271 Eh
Zero-point correction 0.178953 Eh
Thermal correction to Energy 0.196082 Eh
Thermal correction to Enthalpy 0.197026 Eh
Thermal correction to Gibbs Free Energy 0.132398 Eh
Sum of electronic and zero-point Energies -891.190753 Eh
Sum of electronic and thermal Energies -891.173625 Eh
Sum of electronic and thermal Enthalpies -891.172681 Eh
Sum of electronic and thermal Free Energies -891.237309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6454 1.5752 -2.8469 7.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9666 -105.0307 -99.9513 4.3296 -2.3219 -0.1893

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