GENERAL INFO

Title: 000191895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -747.327943932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3811 -3.8880 -0.2845 11.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4567 -69.4488 -89.9615 -2.6061 1.5796 -1.7906

JOB |

Energies

Energy Value Units
SCF Done: -747.327970219 Eh
Zero-point correction 0.286236 Eh
Thermal correction to Energy 0.302721 Eh
Thermal correction to Enthalpy 0.303666 Eh
Thermal correction to Gibbs Free Energy 0.242688 Eh
Sum of electronic and zero-point Energies -747.041735 Eh
Sum of electronic and thermal Energies -747.025249 Eh
Sum of electronic and thermal Enthalpies -747.024305 Eh
Sum of electronic and thermal Free Energies -747.085282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5481 -3.6134 0.8033 10.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4945 -69.1090 -90.0281 4.4092 2.2906 0.3627

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