GENERAL INFO

Title: 000237562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144398
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: -594.377057837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8473 -3.7729 -1.4043 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2378 -79.9302 -78.1139 -6.2388 -0.7506 -2.7019

JOB |

Energies

Energy Value Units
SCF Done: -594.377009432 Eh
Zero-point correction 0.230378 Eh
Thermal correction to Energy 0.244045 Eh
Thermal correction to Enthalpy 0.244989 Eh
Thermal correction to Gibbs Free Energy 0.187552 Eh
Sum of electronic and zero-point Energies -594.146631 Eh
Sum of electronic and thermal Energies -594.132965 Eh
Sum of electronic and thermal Enthalpies -594.132021 Eh
Sum of electronic and thermal Free Energies -594.189458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4902 3.6219 0.5468 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2155 -78.7395 -76.9221 8.1157 1.8649 -0.4305

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