GENERAL INFO

Title: 000231679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3
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: -763.035940535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7463 -0.0555 -0.4929 1.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3533 -104.3532 -99.1807 0.7780 4.9404 1.4128

JOB |

Energies

Energy Value Units
SCF Done: -763.036014307 Eh
Zero-point correction 0.265091 Eh
Thermal correction to Energy 0.279762 Eh
Thermal correction to Enthalpy 0.280706 Eh
Thermal correction to Gibbs Free Energy 0.222634 Eh
Sum of electronic and zero-point Energies -762.770923 Eh
Sum of electronic and thermal Energies -762.756252 Eh
Sum of electronic and thermal Enthalpies -762.755308 Eh
Sum of electronic and thermal Free Energies -762.813380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7193 -0.2478 -0.5273 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2095 -102.9808 -100.0225 2.2003 4.4616 2.8543

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