GENERAL INFO

Title: 000079517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.324622255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4513 0.6115 2.2344 6.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5285 -89.6257 -84.8613 -7.0065 8.1415 0.0833

JOB |

Energies

Energy Value Units
SCF Done: -742.324598610 Eh
Zero-point correction 0.196746 Eh
Thermal correction to Energy 0.210323 Eh
Thermal correction to Enthalpy 0.211267 Eh
Thermal correction to Gibbs Free Energy 0.154468 Eh
Sum of electronic and zero-point Energies -742.127852 Eh
Sum of electronic and thermal Energies -742.114276 Eh
Sum of electronic and thermal Enthalpies -742.113332 Eh
Sum of electronic and thermal Free Energies -742.170131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4814 -1.3797 1.7543 6.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4775 -88.5887 -83.9306 -5.0997 -8.5244 0.2925

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