GENERAL INFO

Title: 000180375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.450611401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1922 -0.5834 0.4457 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6913 -79.8366 -76.1864 -2.5879 2.1409 2.3570

JOB |

Energies

Energy Value Units
SCF Done: -594.450603774 Eh
Zero-point correction 0.236613 Eh
Thermal correction to Energy 0.248612 Eh
Thermal correction to Enthalpy 0.249556 Eh
Thermal correction to Gibbs Free Energy 0.198273 Eh
Sum of electronic and zero-point Energies -594.213991 Eh
Sum of electronic and thermal Energies -594.201992 Eh
Sum of electronic and thermal Enthalpies -594.201048 Eh
Sum of electronic and thermal Free Energies -594.252330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1910 0.5833 -0.4620 5.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1228 -80.1780 -76.0962 2.3791 -0.9231 2.2914

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