GENERAL INFO

Title: 000027662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18391
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: -555.207465469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 -1.0324 -0.3881 1.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6768 -69.6179 -69.7710 1.9230 4.9176 -0.2796

JOB |

Energies

Energy Value Units
SCF Done: -555.207510149 Eh
Zero-point correction 0.205848 Eh
Thermal correction to Energy 0.218175 Eh
Thermal correction to Enthalpy 0.219119 Eh
Thermal correction to Gibbs Free Energy 0.165524 Eh
Sum of electronic and zero-point Energies -555.001662 Eh
Sum of electronic and thermal Energies -554.989335 Eh
Sum of electronic and thermal Enthalpies -554.988391 Eh
Sum of electronic and thermal Free Energies -555.041986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0588 1.0924 0.1463 1.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9149 -69.6925 -69.4495 -2.8821 -4.3453 -0.1400

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