GENERAL INFO

Title: 000124930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -818.723587786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7095 2.2874 -0.7826 3.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5301 -86.1875 -93.8224 -1.8536 0.8371 7.3431

JOB |

Energies

Energy Value Units
SCF Done: -818.723521116 Eh
Zero-point correction 0.223194 Eh
Thermal correction to Energy 0.239300 Eh
Thermal correction to Enthalpy 0.240244 Eh
Thermal correction to Gibbs Free Energy 0.180054 Eh
Sum of electronic and zero-point Energies -818.500327 Eh
Sum of electronic and thermal Energies -818.484221 Eh
Sum of electronic and thermal Enthalpies -818.483277 Eh
Sum of electronic and thermal Free Energies -818.543467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1322 -1.8364 0.0515 3.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4214 -93.0857 -87.0002 0.6894 -2.7246 7.5161

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