GENERAL INFO

Title: 000117015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89780
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: -632.522472014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5989 0.9363 -0.0809 2.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4756 -95.5004 -82.3775 11.4804 0.8959 1.1150

JOB |

Energies

Energy Value Units
SCF Done: -632.522464219 Eh
Zero-point correction 0.236375 Eh
Thermal correction to Energy 0.252063 Eh
Thermal correction to Enthalpy 0.253007 Eh
Thermal correction to Gibbs Free Energy 0.193895 Eh
Sum of electronic and zero-point Energies -632.286089 Eh
Sum of electronic and thermal Energies -632.270401 Eh
Sum of electronic and thermal Enthalpies -632.269457 Eh
Sum of electronic and thermal Free Energies -632.328570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5457 -1.0632 0.1647 2.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6093 -96.3961 -82.5951 -10.1741 -0.3021 2.0821

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