GENERAL INFO

Title: 000226269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO2
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: -594.435105210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6035 0.2201 0.1258 1.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7079 -71.0527 -80.1170 -2.0837 3.8849 -0.7653

JOB |

Energies

Energy Value Units
SCF Done: -594.435096972 Eh
Zero-point correction 0.232595 Eh
Thermal correction to Energy 0.246942 Eh
Thermal correction to Enthalpy 0.247887 Eh
Thermal correction to Gibbs Free Energy 0.191178 Eh
Sum of electronic and zero-point Energies -594.202502 Eh
Sum of electronic and thermal Energies -594.188155 Eh
Sum of electronic and thermal Enthalpies -594.187210 Eh
Sum of electronic and thermal Free Energies -594.243919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 0.3077 0.1646 1.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8161 -70.7091 -80.3096 -2.3944 3.6093 -0.5477

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