GENERAL INFO

Title: 000138939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -553.965487435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4675 4.8257 -0.0130 5.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0404 -75.8382 -72.1336 -6.6461 0.0262 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -553.965491807 Eh
Zero-point correction 0.183516 Eh
Thermal correction to Energy 0.193862 Eh
Thermal correction to Enthalpy 0.194806 Eh
Thermal correction to Gibbs Free Energy 0.147545 Eh
Sum of electronic and zero-point Energies -553.781976 Eh
Sum of electronic and thermal Energies -553.771630 Eh
Sum of electronic and thermal Enthalpies -553.770686 Eh
Sum of electronic and thermal Free Energies -553.817947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5027 4.8149 -0.0008 5.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4462 -75.3260 -72.1335 -7.1391 0.0043 -0.0004

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