GENERAL INFO

Title: 000089900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -781.585912139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1145 5.2548 0.6257 6.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6117 -97.2214 -92.8301 9.9594 0.2808 -0.8191

JOB |

Energies

Energy Value Units
SCF Done: -781.585922522 Eh
Zero-point correction 0.223591 Eh
Thermal correction to Energy 0.238738 Eh
Thermal correction to Enthalpy 0.239682 Eh
Thermal correction to Gibbs Free Energy 0.180670 Eh
Sum of electronic and zero-point Energies -781.362332 Eh
Sum of electronic and thermal Energies -781.347185 Eh
Sum of electronic and thermal Enthalpies -781.346240 Eh
Sum of electronic and thermal Free Energies -781.405253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0471 5.3300 0.3821 6.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7875 -97.8062 -92.8394 10.2955 0.6495 -0.5537

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