GENERAL INFO

Title: 000018772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.764635365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5541 0.3025 3.0023 3.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8522 -94.5148 -86.5828 -3.4349 -10.6802 0.6059

JOB |

Energies

Energy Value Units
SCF Done: -671.764557107 Eh
Zero-point correction 0.266204 Eh
Thermal correction to Energy 0.282224 Eh
Thermal correction to Enthalpy 0.283168 Eh
Thermal correction to Gibbs Free Energy 0.220437 Eh
Sum of electronic and zero-point Energies -671.498353 Eh
Sum of electronic and thermal Energies -671.482333 Eh
Sum of electronic and thermal Enthalpies -671.481389 Eh
Sum of electronic and thermal Free Energies -671.544121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7031 -1.8587 2.2724 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4839 -92.1528 -87.8986 -7.9930 7.0458 -4.4297

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