GENERAL INFO

Title: 000001615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/790
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: -632.504005917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2472 0.8542 -0.4970 1.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4120 -82.7097 -85.8011 -8.1735 1.4681 1.2789

JOB |

Energies

Energy Value Units
SCF Done: -632.503954286 Eh
Zero-point correction 0.239664 Eh
Thermal correction to Energy 0.252816 Eh
Thermal correction to Enthalpy 0.253761 Eh
Thermal correction to Gibbs Free Energy 0.198900 Eh
Sum of electronic and zero-point Energies -632.264290 Eh
Sum of electronic and thermal Energies -632.251138 Eh
Sum of electronic and thermal Enthalpies -632.250194 Eh
Sum of electronic and thermal Free Energies -632.305054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2692 0.9159 -0.3547 1.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1860 -83.3823 -85.3654 -8.0171 -0.0771 1.8445

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