GENERAL INFO

Title: 000016632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.161393064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1986 1.6756 0.5946 13.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
6.3653 -80.2755 -82.0289 2.3500 -0.4928 -3.2179

JOB |

Energies

Energy Value Units
SCF Done: -672.161427215 Eh
Zero-point correction 0.282555 Eh
Thermal correction to Energy 0.297919 Eh
Thermal correction to Enthalpy 0.298863 Eh
Thermal correction to Gibbs Free Energy 0.239376 Eh
Sum of electronic and zero-point Energies -671.878872 Eh
Sum of electronic and thermal Energies -671.863509 Eh
Sum of electronic and thermal Enthalpies -671.862564 Eh
Sum of electronic and thermal Free Energies -671.922052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6639 -0.7479 1.3682 11.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.5483 -78.1728 -84.3098 0.4481 -0.8319 1.2066

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