GENERAL INFO

Title: 000147634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -518.151756048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6467 -1.0162 1.2332 3.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7498 -63.4778 -75.9490 -3.0796 -1.7565 2.9677

JOB |

Energies

Energy Value Units
SCF Done: -518.151739648 Eh
Zero-point correction 0.209382 Eh
Thermal correction to Energy 0.220332 Eh
Thermal correction to Enthalpy 0.221276 Eh
Thermal correction to Gibbs Free Energy 0.173284 Eh
Sum of electronic and zero-point Energies -517.942358 Eh
Sum of electronic and thermal Energies -517.931408 Eh
Sum of electronic and thermal Enthalpies -517.930464 Eh
Sum of electronic and thermal Free Energies -517.978455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6932 -0.8523 1.2187 3.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9712 -63.1031 -76.0470 -3.0792 -1.3379 2.8453

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