GENERAL INFO

Title: 000198044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -631.308223831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0801 -0.0352 -1.1108 1.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6430 -81.4258 -85.2797 1.5922 -2.0053 1.1555

JOB |

Energies

Energy Value Units
SCF Done: -631.308265192 Eh
Zero-point correction 0.217940 Eh
Thermal correction to Energy 0.230628 Eh
Thermal correction to Enthalpy 0.231572 Eh
Thermal correction to Gibbs Free Energy 0.179601 Eh
Sum of electronic and zero-point Energies -631.090325 Eh
Sum of electronic and thermal Energies -631.077637 Eh
Sum of electronic and thermal Enthalpies -631.076693 Eh
Sum of electronic and thermal Free Energies -631.128664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0977 -0.1117 -1.0881 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7172 -81.1713 -85.2938 2.5174 1.8350 -1.2057

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