GENERAL INFO

Title: 000120884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92796
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: -596.629645555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4611 -1.1751 -0.5896 1.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4634 -84.4089 -84.2796 1.8191 -1.1936 -2.4624

JOB |

Energies

Energy Value Units
SCF Done: -596.629677260 Eh
Zero-point correction 0.265323 Eh
Thermal correction to Energy 0.278394 Eh
Thermal correction to Enthalpy 0.279338 Eh
Thermal correction to Gibbs Free Energy 0.226521 Eh
Sum of electronic and zero-point Energies -596.364354 Eh
Sum of electronic and thermal Energies -596.351283 Eh
Sum of electronic and thermal Enthalpies -596.350339 Eh
Sum of electronic and thermal Free Energies -596.403157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4409 1.1572 0.6693 1.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8073 -84.2184 -84.6203 -1.9132 1.0355 -2.5055

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