GENERAL INFO

Title: 000181872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 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: -894.889411176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6410 -2.7108 -2.1669 6.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6686 -88.2716 -104.7969 -1.4321 -3.9426 1.6327

JOB |

Energies

Energy Value Units
SCF Done: -894.889416793 Eh
Zero-point correction 0.235091 Eh
Thermal correction to Energy 0.252801 Eh
Thermal correction to Enthalpy 0.253746 Eh
Thermal correction to Gibbs Free Energy 0.186046 Eh
Sum of electronic and zero-point Energies -894.654326 Eh
Sum of electronic and thermal Energies -894.636615 Eh
Sum of electronic and thermal Enthalpies -894.635671 Eh
Sum of electronic and thermal Free Energies -894.703371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6482 2.9336 1.8320 6.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8759 -87.9195 -105.1586 1.1589 4.0265 -0.1528

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