GENERAL INFO

Title: 000145574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -441.193161959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3614 1.6484 -0.6195 2.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5301 -42.3267 -55.5705 2.0248 2.0949 -0.9152

JOB |

Energies

Energy Value Units
SCF Done: -441.193162830 Eh
Zero-point correction 0.188112 Eh
Thermal correction to Energy 0.197894 Eh
Thermal correction to Enthalpy 0.198838 Eh
Thermal correction to Gibbs Free Energy 0.152192 Eh
Sum of electronic and zero-point Energies -441.005051 Eh
Sum of electronic and thermal Energies -440.995269 Eh
Sum of electronic and thermal Enthalpies -440.994325 Eh
Sum of electronic and thermal Free Energies -441.040971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2288 -1.4277 0.5311 2.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1301 -42.2236 -55.5874 -2.6781 -1.4738 -1.3540

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