GENERAL INFO

Title: 000031319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3
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: -763.016580952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5701 0.0367 -0.0678 1.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2232 -97.1582 -101.4047 3.9704 3.6301 6.9716

JOB |

Energies

Energy Value Units
SCF Done: -763.016575509 Eh
Zero-point correction 0.259347 Eh
Thermal correction to Energy 0.276578 Eh
Thermal correction to Enthalpy 0.277522 Eh
Thermal correction to Gibbs Free Energy 0.213257 Eh
Sum of electronic and zero-point Energies -762.757229 Eh
Sum of electronic and thermal Energies -762.739998 Eh
Sum of electronic and thermal Enthalpies -762.739054 Eh
Sum of electronic and thermal Free Energies -762.803318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5684 0.0231 -0.1152 1.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2263 -92.3261 -106.3527 5.3372 1.3419 1.6052

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