GENERAL INFO

Title: 000088800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56223
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: -763.023365763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3021 -0.0641 -0.4485 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5401 -101.6920 -98.5663 -2.0306 4.3623 -3.2039

JOB |

Energies

Energy Value Units
SCF Done: -763.023328277 Eh
Zero-point correction 0.259101 Eh
Thermal correction to Energy 0.276336 Eh
Thermal correction to Enthalpy 0.277280 Eh
Thermal correction to Gibbs Free Energy 0.212910 Eh
Sum of electronic and zero-point Energies -762.764227 Eh
Sum of electronic and thermal Energies -762.746992 Eh
Sum of electronic and thermal Enthalpies -762.746048 Eh
Sum of electronic and thermal Free Energies -762.810418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3165 0.1144 -0.3513 2.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5099 -102.5913 -97.9601 -1.5084 -4.5800 2.5522

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