GENERAL INFO

Title: 000237472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO5
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: -818.639586782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2313 4.1407 -0.1215 5.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4287 -82.7220 -94.6902 -7.8792 -9.1624 -0.7301

JOB |

Energies

Energy Value Units
SCF Done: -818.639615662 Eh
Zero-point correction 0.220997 Eh
Thermal correction to Energy 0.237434 Eh
Thermal correction to Enthalpy 0.238378 Eh
Thermal correction to Gibbs Free Energy 0.177270 Eh
Sum of electronic and zero-point Energies -818.418619 Eh
Sum of electronic and thermal Energies -818.402182 Eh
Sum of electronic and thermal Enthalpies -818.401238 Eh
Sum of electronic and thermal Free Energies -818.462346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9648 4.3981 -0.0005 5.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6384 -84.2658 -95.6895 8.7663 -8.3100 1.4294

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