GENERAL INFO

Title: 000234893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.956043999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8982 1.9627 -3.9512 4.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5174 -93.8163 -94.2283 7.4358 -6.3905 6.5647

JOB |

Energies

Energy Value Units
SCF Done: -672.956057179 Eh
Zero-point correction 0.290053 Eh
Thermal correction to Energy 0.306185 Eh
Thermal correction to Enthalpy 0.307129 Eh
Thermal correction to Gibbs Free Energy 0.244693 Eh
Sum of electronic and zero-point Energies -672.666004 Eh
Sum of electronic and thermal Energies -672.649872 Eh
Sum of electronic and thermal Enthalpies -672.648928 Eh
Sum of electronic and thermal Free Energies -672.711364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8600 1.5829 -4.1355 4.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7940 -91.9599 -95.9543 6.5881 -6.3776 6.2941

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