GENERAL INFO

Title: 000079832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.191601302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5317 -0.1636 -0.6157 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1272 -65.5552 -72.7980 -2.9309 3.5345 3.2045

JOB |

Energies

Energy Value Units
SCF Done: -555.191625360 Eh
Zero-point correction 0.204851 Eh
Thermal correction to Energy 0.217160 Eh
Thermal correction to Enthalpy 0.218104 Eh
Thermal correction to Gibbs Free Energy 0.166623 Eh
Sum of electronic and zero-point Energies -554.986774 Eh
Sum of electronic and thermal Energies -554.974465 Eh
Sum of electronic and thermal Enthalpies -554.973521 Eh
Sum of electronic and thermal Free Energies -555.025002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5387 0.0651 0.6164 1.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9087 -66.2430 -72.3603 3.4386 -3.2226 3.7247

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