GENERAL INFO

Title: 000177187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -782.829862130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9905 2.0807 1.0656 3.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2630 -81.0268 -82.9147 -3.7238 -2.8269 -0.7338

JOB |

Energies

Energy Value Units
SCF Done: -782.829795538 Eh
Zero-point correction 0.247553 Eh
Thermal correction to Energy 0.263345 Eh
Thermal correction to Enthalpy 0.264289 Eh
Thermal correction to Gibbs Free Energy 0.203169 Eh
Sum of electronic and zero-point Energies -782.582243 Eh
Sum of electronic and thermal Energies -782.566450 Eh
Sum of electronic and thermal Enthalpies -782.565506 Eh
Sum of electronic and thermal Free Energies -782.626627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0539 1.6568 -1.5691 3.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1166 -83.7896 -84.9042 4.5824 10.1093 -1.7962

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