GENERAL INFO

Title: 000095686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 5
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: -950.177209472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8513 2.4538 -0.7842 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1470 -104.1421 -115.2103 -14.3864 17.5140 3.1274

JOB |

Energies

Energy Value Units
SCF Done: -950.177229618 Eh
Zero-point correction 0.252830 Eh
Thermal correction to Energy 0.271606 Eh
Thermal correction to Enthalpy 0.272550 Eh
Thermal correction to Gibbs Free Energy 0.200351 Eh
Sum of electronic and zero-point Energies -949.924399 Eh
Sum of electronic and thermal Energies -949.905623 Eh
Sum of electronic and thermal Enthalpies -949.904679 Eh
Sum of electronic and thermal Free Energies -949.976878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8780 1.9081 1.7016 3.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9598 -103.5486 -113.9219 6.6617 22.0419 1.0324

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