GENERAL INFO

Title: 000164737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.007189044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4322 -3.4545 -2.0001 4.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5188 -64.2332 -68.4101 -7.7228 -3.9679 -0.7280

JOB |

Energies

Energy Value Units
SCF Done: -480.007194410 Eh
Zero-point correction 0.201368 Eh
Thermal correction to Energy 0.212158 Eh
Thermal correction to Enthalpy 0.213102 Eh
Thermal correction to Gibbs Free Energy 0.165423 Eh
Sum of electronic and zero-point Energies -479.805826 Eh
Sum of electronic and thermal Energies -479.795036 Eh
Sum of electronic and thermal Enthalpies -479.794092 Eh
Sum of electronic and thermal Free Energies -479.841771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4266 3.5309 1.8657 4.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1727 -64.1466 -68.5858 7.4687 3.2359 -1.1707

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