GENERAL INFO

Title: 000027674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -516.961473602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4978 1.7457 0.6446 3.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0241 -69.8214 -73.2229 7.9632 -1.2717 -0.6113

JOB |

Energies

Energy Value Units
SCF Done: -516.961484540 Eh
Zero-point correction 0.186281 Eh
Thermal correction to Energy 0.197040 Eh
Thermal correction to Enthalpy 0.197985 Eh
Thermal correction to Gibbs Free Energy 0.149796 Eh
Sum of electronic and zero-point Energies -516.775204 Eh
Sum of electronic and thermal Energies -516.764444 Eh
Sum of electronic and thermal Enthalpies -516.763500 Eh
Sum of electronic and thermal Free Energies -516.811688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3912 1.9005 0.6100 3.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9023 -70.5882 -73.2515 6.9889 -1.1178 -0.3999

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