GENERAL INFO

Title: 000026458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.134420956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5215 -1.4463 0.6925 2.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5999 -61.1506 -76.4790 -6.3824 -2.1393 0.2701

JOB |

Energies

Energy Value Units
SCF Done: -518.134438584 Eh
Zero-point correction 0.208841 Eh
Thermal correction to Energy 0.219601 Eh
Thermal correction to Enthalpy 0.220545 Eh
Thermal correction to Gibbs Free Energy 0.173038 Eh
Sum of electronic and zero-point Energies -517.925597 Eh
Sum of electronic and thermal Energies -517.914838 Eh
Sum of electronic and thermal Enthalpies -517.913893 Eh
Sum of electronic and thermal Free Energies -517.961400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4947 1.4721 0.6968 2.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5876 -61.5001 -76.5286 -6.7721 1.9663 -0.1135

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