GENERAL INFO

Title: 000054328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34839
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: -631.290030978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7359 -1.8825 2.3451 3.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2003 -82.9128 -84.7703 -10.4610 11.4779 -1.1728

JOB |

Energies

Energy Value Units
SCF Done: -631.290007220 Eh
Zero-point correction 0.215682 Eh
Thermal correction to Energy 0.229739 Eh
Thermal correction to Enthalpy 0.230683 Eh
Thermal correction to Gibbs Free Energy 0.171400 Eh
Sum of electronic and zero-point Energies -631.074325 Eh
Sum of electronic and thermal Energies -631.060268 Eh
Sum of electronic and thermal Enthalpies -631.059324 Eh
Sum of electronic and thermal Free Energies -631.118607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9634 -2.8495 0.2845 3.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8954 -79.3531 -84.7295 14.8817 -0.8285 -1.0537

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