GENERAL INFO

Title: 000185448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111074
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: -894.726439708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 0.2681 -0.4750 0.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9386 -97.8863 -116.7993 6.8672 7.8137 -4.1059

JOB |

Energies

Energy Value Units
SCF Done: -894.726457361 Eh
Zero-point correction 0.232912 Eh
Thermal correction to Energy 0.251143 Eh
Thermal correction to Enthalpy 0.252087 Eh
Thermal correction to Gibbs Free Energy 0.185398 Eh
Sum of electronic and zero-point Energies -894.493545 Eh
Sum of electronic and thermal Energies -894.475314 Eh
Sum of electronic and thermal Enthalpies -894.474370 Eh
Sum of electronic and thermal Free Energies -894.541059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2838 0.3590 -0.4079 0.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0944 -97.7018 -118.4955 3.7746 5.7215 -2.0576

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