GENERAL INFO

Title: 000127899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66352
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: -480.079916124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0653 -1.8033 1.2882 3.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3665 -63.6414 -68.0484 -5.8502 -4.4914 -2.6600

JOB |

Energies

Energy Value Units
SCF Done: -480.079911671 Eh
Zero-point correction 0.199137 Eh
Thermal correction to Energy 0.211581 Eh
Thermal correction to Enthalpy 0.212526 Eh
Thermal correction to Gibbs Free Energy 0.160291 Eh
Sum of electronic and zero-point Energies -479.880774 Eh
Sum of electronic and thermal Energies -479.868330 Eh
Sum of electronic and thermal Enthalpies -479.867386 Eh
Sum of electronic and thermal Free Energies -479.919621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9468 -1.9407 1.2726 3.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5308 -64.9022 -68.2097 -5.9341 -4.0257 -2.9272

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