GENERAL INFO

Title: 000002292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -672.973420015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3551 -0.6094 -1.5149 2.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8573 -91.6601 -86.5470 -6.3952 -10.6344 -0.1052

JOB |

Energies

Energy Value Units
SCF Done: -672.973401883 Eh
Zero-point correction 0.289409 Eh
Thermal correction to Energy 0.306051 Eh
Thermal correction to Enthalpy 0.306995 Eh
Thermal correction to Gibbs Free Energy 0.243583 Eh
Sum of electronic and zero-point Energies -672.683993 Eh
Sum of electronic and thermal Energies -672.667351 Eh
Sum of electronic and thermal Enthalpies -672.666407 Eh
Sum of electronic and thermal Free Energies -672.729819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3537 -0.7099 1.4716 2.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3286 -88.7420 -89.3846 -3.6940 12.2087 -2.5899

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