GENERAL INFO

Title: 000004782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4706
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: -555.209507615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6005 0.4434 1.8403 3.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9964 -72.0417 -75.1176 -7.4620 -3.9730 0.6374

JOB |

Energies

Energy Value Units
SCF Done: -555.209448626 Eh
Zero-point correction 0.205144 Eh
Thermal correction to Energy 0.216786 Eh
Thermal correction to Enthalpy 0.217730 Eh
Thermal correction to Gibbs Free Energy 0.167914 Eh
Sum of electronic and zero-point Energies -555.004304 Eh
Sum of electronic and thermal Energies -554.992662 Eh
Sum of electronic and thermal Enthalpies -554.991718 Eh
Sum of electronic and thermal Free Energies -555.041535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9315 -1.2675 -0.3828 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8402 -69.8167 -73.5778 11.2638 -3.4307 -1.9617

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