GENERAL INFO

Title: 000017517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11656
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: -632.565703274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6789 -0.2438 2.0010 2.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1208 -78.1302 -89.4140 -1.0687 7.4015 0.5765

JOB |

Energies

Energy Value Units
SCF Done: -632.565692779 Eh
Zero-point correction 0.239357 Eh
Thermal correction to Energy 0.254134 Eh
Thermal correction to Enthalpy 0.255078 Eh
Thermal correction to Gibbs Free Energy 0.196937 Eh
Sum of electronic and zero-point Energies -632.326336 Eh
Sum of electronic and thermal Energies -632.311559 Eh
Sum of electronic and thermal Enthalpies -632.310615 Eh
Sum of electronic and thermal Free Energies -632.368756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6744 0.0750 -2.0178 2.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4732 -78.1468 -89.3261 -0.0288 -7.3763 0.4607

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