GENERAL INFO

Title: 000002229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.186913162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2338 1.7980 -0.6833 2.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8946 -77.3037 -78.5733 4.6296 3.0704 -0.1158

JOB |

Energies

Energy Value Units
SCF Done: -593.186909364 Eh
Zero-point correction 0.208358 Eh
Thermal correction to Energy 0.221996 Eh
Thermal correction to Enthalpy 0.222940 Eh
Thermal correction to Gibbs Free Energy 0.166675 Eh
Sum of electronic and zero-point Energies -592.978551 Eh
Sum of electronic and thermal Energies -592.964914 Eh
Sum of electronic and thermal Enthalpies -592.963970 Eh
Sum of electronic and thermal Free Energies -593.020235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2977 1.6954 0.8144 2.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2174 -77.2573 -78.7540 -5.4305 2.0094 0.2273

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