GENERAL INFO

Title: 000080908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.539155411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9517 0.7825 1.2952 2.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6328 -78.8630 -88.1374 2.0564 -1.9613 3.3762

JOB |

Energies

Energy Value Units
SCF Done: -632.539152867 Eh
Zero-point correction 0.239484 Eh
Thermal correction to Energy 0.254036 Eh
Thermal correction to Enthalpy 0.254980 Eh
Thermal correction to Gibbs Free Energy 0.195026 Eh
Sum of electronic and zero-point Energies -632.299669 Eh
Sum of electronic and thermal Energies -632.285117 Eh
Sum of electronic and thermal Enthalpies -632.284173 Eh
Sum of electronic and thermal Free Energies -632.344127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9339 -1.4773 -0.4183 2.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4267 -79.7018 -87.5433 -0.4828 2.3488 -4.1240

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