GENERAL INFO

Title: 000237948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144042
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: -594.489987903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1741 -1.5167 0.0038 2.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2613 -81.3776 -80.2664 -2.2529 0.0117 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -594.489987775 Eh
Zero-point correction 0.233581 Eh
Thermal correction to Energy 0.246651 Eh
Thermal correction to Enthalpy 0.247595 Eh
Thermal correction to Gibbs Free Energy 0.192293 Eh
Sum of electronic and zero-point Energies -594.256407 Eh
Sum of electronic and thermal Energies -594.243337 Eh
Sum of electronic and thermal Enthalpies -594.242392 Eh
Sum of electronic and thermal Free Energies -594.297694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1817 -1.5059 0.0042 2.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3439 -81.3442 -80.2663 2.6710 0.0178 -0.0089

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