GENERAL INFO

Title: 000028807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 3
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: -917.621302550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6597 2.4666 -0.7594 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3245 -112.7282 -122.5875 16.5910 -6.0335 -3.5316

JOB |

Energies

Energy Value Units
SCF Done: -917.621288296 Eh
Zero-point correction 0.325168 Eh
Thermal correction to Energy 0.346565 Eh
Thermal correction to Enthalpy 0.347509 Eh
Thermal correction to Gibbs Free Energy 0.273047 Eh
Sum of electronic and zero-point Energies -917.296120 Eh
Sum of electronic and thermal Energies -917.274723 Eh
Sum of electronic and thermal Enthalpies -917.273779 Eh
Sum of electronic and thermal Free Energies -917.348241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7283 -2.4796 -0.0028 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9952 -110.8553 -123.7312 -18.6113 0.1078 -0.0299

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