GENERAL INFO

Title: 000248080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO5
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: -818.606725667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0469 4.8881 0.8463 9.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9459 -77.6790 -96.3292 7.2027 3.1883 -0.1808

JOB |

Energies

Energy Value Units
SCF Done: -818.606726508 Eh
Zero-point correction 0.221881 Eh
Thermal correction to Energy 0.238486 Eh
Thermal correction to Enthalpy 0.239430 Eh
Thermal correction to Gibbs Free Energy 0.176973 Eh
Sum of electronic and zero-point Energies -818.384846 Eh
Sum of electronic and thermal Energies -818.368240 Eh
Sum of electronic and thermal Enthalpies -818.367296 Eh
Sum of electronic and thermal Free Energies -818.429753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6664 5.3407 -1.4379 9.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2160 -77.9732 -95.6359 8.3436 0.1183 1.0706

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