GENERAL INFO

Title: 000049248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29866
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: -763.017230282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6182 0.4296 0.2339 1.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2419 -101.8172 -102.9728 5.2557 3.3907 0.8440

JOB |

Energies

Energy Value Units
SCF Done: -763.017260163 Eh
Zero-point correction 0.259576 Eh
Thermal correction to Energy 0.276700 Eh
Thermal correction to Enthalpy 0.277644 Eh
Thermal correction to Gibbs Free Energy 0.213053 Eh
Sum of electronic and zero-point Energies -762.757684 Eh
Sum of electronic and thermal Energies -762.740561 Eh
Sum of electronic and thermal Enthalpies -762.739616 Eh
Sum of electronic and thermal Free Energies -762.804207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6681 0.2705 0.0451 1.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8307 -100.1220 -102.8207 6.3524 2.8903 1.3852

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