GENERAL INFO

Title: 000037489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25466
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: -632.583286664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4828 -2.0120 0.4186 2.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0281 -80.8663 -86.7162 -0.8692 0.5980 -0.5553

JOB |

Energies

Energy Value Units
SCF Done: -632.583281115 Eh
Zero-point correction 0.238999 Eh
Thermal correction to Energy 0.253922 Eh
Thermal correction to Enthalpy 0.254866 Eh
Thermal correction to Gibbs Free Energy 0.194770 Eh
Sum of electronic and zero-point Energies -632.344282 Eh
Sum of electronic and thermal Energies -632.329359 Eh
Sum of electronic and thermal Enthalpies -632.328415 Eh
Sum of electronic and thermal Free Energies -632.388511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5000 1.9774 0.5439 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1419 -80.9007 -86.7433 -0.6788 0.3851 0.7276

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