GENERAL INFO

Title: 000001222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.422480237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6497 2.1792 -1.5208 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2780 -90.4724 -81.7911 1.4585 8.0572 -2.9680

JOB |

Energies

Energy Value Units
SCF Done: -742.422472152 Eh
Zero-point correction 0.197433 Eh
Thermal correction to Energy 0.211929 Eh
Thermal correction to Enthalpy 0.212873 Eh
Thermal correction to Gibbs Free Energy 0.155452 Eh
Sum of electronic and zero-point Energies -742.225039 Eh
Sum of electronic and thermal Energies -742.210543 Eh
Sum of electronic and thermal Enthalpies -742.209599 Eh
Sum of electronic and thermal Free Energies -742.267020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8213 -2.0149 1.4366 3.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2519 -80.3943 -91.8588 -7.3646 -3.4959 0.9404

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