GENERAL INFO

Title: 000231312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO3
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: -748.171780343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0639 3.5392 0.4478 3.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4186 -100.7172 -95.2831 2.7327 -2.9314 5.2779

JOB |

Energies

Energy Value Units
SCF Done: -748.171784399 Eh
Zero-point correction 0.298457 Eh
Thermal correction to Energy 0.314129 Eh
Thermal correction to Enthalpy 0.315073 Eh
Thermal correction to Gibbs Free Energy 0.253963 Eh
Sum of electronic and zero-point Energies -747.873328 Eh
Sum of electronic and thermal Energies -747.857655 Eh
Sum of electronic and thermal Enthalpies -747.856711 Eh
Sum of electronic and thermal Free Energies -747.917821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9357 3.5014 0.8493 3.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0812 -98.2491 -99.5589 -0.6329 -3.2562 -6.1237

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