GENERAL INFO

Title: 000021774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -746.971352430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6076 1.6236 -1.3805 2.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4785 -85.4811 -98.0866 2.7600 -6.2077 -7.7427

JOB |

Energies

Energy Value Units
SCF Done: -746.971380552 Eh
Zero-point correction 0.272137 Eh
Thermal correction to Energy 0.288762 Eh
Thermal correction to Enthalpy 0.289706 Eh
Thermal correction to Gibbs Free Energy 0.227854 Eh
Sum of electronic and zero-point Energies -746.699244 Eh
Sum of electronic and thermal Energies -746.682619 Eh
Sum of electronic and thermal Enthalpies -746.681675 Eh
Sum of electronic and thermal Free Energies -746.743527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4835 -1.5527 -1.5060 2.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0890 -86.2504 -96.6829 1.7395 5.8410 9.0400

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