GENERAL INFO

Title: 000074164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42588
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: -516.954556167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5435 3.9489 -0.0005 3.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2969 -67.0610 -76.3097 6.2854 -0.0014 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -516.954553466 Eh
Zero-point correction 0.185307 Eh
Thermal correction to Energy 0.196358 Eh
Thermal correction to Enthalpy 0.197302 Eh
Thermal correction to Gibbs Free Energy 0.147928 Eh
Sum of electronic and zero-point Energies -516.769246 Eh
Sum of electronic and thermal Energies -516.758195 Eh
Sum of electronic and thermal Enthalpies -516.757251 Eh
Sum of electronic and thermal Free Energies -516.806625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6255 3.9367 0.0005 3.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1717 -67.4349 -76.3095 -5.6732 -0.0012 0.0005

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