GENERAL INFO

Title: 000260724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
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: -519.343876010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1181 2.8681 -1.8738 3.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0381 -75.3504 -70.2091 -6.6127 7.8232 -0.3104

JOB |

Energies

Energy Value Units
SCF Done: -519.344021907 Eh
Zero-point correction 0.232832 Eh
Thermal correction to Energy 0.243786 Eh
Thermal correction to Enthalpy 0.244730 Eh
Thermal correction to Gibbs Free Energy 0.196593 Eh
Sum of electronic and zero-point Energies -519.111190 Eh
Sum of electronic and thermal Energies -519.100236 Eh
Sum of electronic and thermal Enthalpies -519.099292 Eh
Sum of electronic and thermal Free Energies -519.147429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2930 2.7462 2.0302 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7977 -75.4900 -71.4002 5.8831 7.8835 -0.5826

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