GENERAL INFO

Title: 000096673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 3
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: -707.657595166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7393 -0.8046 -0.2800 3.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6830 -87.2575 -89.0366 4.3128 -9.5263 -0.8615

JOB |

Energies

Energy Value Units
SCF Done: -707.657571546 Eh
Zero-point correction 0.245773 Eh
Thermal correction to Energy 0.259675 Eh
Thermal correction to Enthalpy 0.260619 Eh
Thermal correction to Gibbs Free Energy 0.204659 Eh
Sum of electronic and zero-point Energies -707.411798 Eh
Sum of electronic and thermal Energies -707.397896 Eh
Sum of electronic and thermal Enthalpies -707.396952 Eh
Sum of electronic and thermal Free Energies -707.452912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6854 1.0188 -0.2942 3.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7965 -86.3459 -88.9660 5.7007 9.2154 1.3406

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