GENERAL INFO

Title: 000211811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125681
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: -594.451868439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1428 0.6653 0.3386 2.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5565 -75.7607 -76.0405 -2.2585 -1.6365 -1.6289

JOB |

Energies

Energy Value Units
SCF Done: -594.451890911 Eh
Zero-point correction 0.233917 Eh
Thermal correction to Energy 0.247861 Eh
Thermal correction to Enthalpy 0.248805 Eh
Thermal correction to Gibbs Free Energy 0.193069 Eh
Sum of electronic and zero-point Energies -594.217974 Eh
Sum of electronic and thermal Energies -594.204030 Eh
Sum of electronic and thermal Enthalpies -594.203086 Eh
Sum of electronic and thermal Free Energies -594.258822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1432 0.6313 0.3959 2.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4208 -77.3265 -74.4110 2.6837 1.1240 -0.6572

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