GENERAL INFO

Title: 000180362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109547
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: -594.465872905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2352 0.3454 0.2303 1.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3366 -80.8373 -76.5504 -10.5579 3.2083 2.6040

JOB |

Energies

Energy Value Units
SCF Done: -594.465865633 Eh
Zero-point correction 0.236893 Eh
Thermal correction to Energy 0.249262 Eh
Thermal correction to Enthalpy 0.250206 Eh
Thermal correction to Gibbs Free Energy 0.197831 Eh
Sum of electronic and zero-point Energies -594.228973 Eh
Sum of electronic and thermal Energies -594.216604 Eh
Sum of electronic and thermal Enthalpies -594.215660 Eh
Sum of electronic and thermal Free Energies -594.268035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2288 -0.3505 -0.2559 1.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7559 -81.7910 -76.1503 10.5627 -2.0610 2.2286

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