GENERAL INFO

Title: 000098152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.638716733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0070 1.0619 0.4767 1.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7627 -78.4740 -85.5143 4.6418 0.3075 -0.6937

JOB |

Energies

Energy Value Units
SCF Done: -596.638674965 Eh
Zero-point correction 0.266496 Eh
Thermal correction to Energy 0.279337 Eh
Thermal correction to Enthalpy 0.280282 Eh
Thermal correction to Gibbs Free Energy 0.226837 Eh
Sum of electronic and zero-point Energies -596.372179 Eh
Sum of electronic and thermal Energies -596.359337 Eh
Sum of electronic and thermal Enthalpies -596.358393 Eh
Sum of electronic and thermal Free Energies -596.411838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0284 -0.9741 0.6025 1.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7802 -78.7444 -85.5234 4.4384 -0.8552 -0.1006

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