GENERAL INFO

Title: 000020044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15140
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: -949.976603118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8034 2.5382 0.0387 6.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7686 -136.5702 -108.5361 -1.1434 -0.1206 -0.0566

JOB |

Energies

Energy Value Units
SCF Done: -949.976618434 Eh
Zero-point correction 0.252160 Eh
Thermal correction to Energy 0.268027 Eh
Thermal correction to Enthalpy 0.268971 Eh
Thermal correction to Gibbs Free Energy 0.207663 Eh
Sum of electronic and zero-point Energies -949.724458 Eh
Sum of electronic and thermal Energies -949.708592 Eh
Sum of electronic and thermal Enthalpies -949.707647 Eh
Sum of electronic and thermal Free Energies -949.768956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7745 -2.6035 0.0005 6.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4476 -136.5686 -108.5351 -1.0511 -0.0581 0.0004

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