GENERAL INFO

Title: 000188613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4
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: -939.852318472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7425 -2.1635 0.0464 2.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0013 -104.8522 -122.5883 7.9134 -0.3406 0.1015

JOB |

Energies

Energy Value Units
SCF Done: -939.852337252 Eh
Zero-point correction 0.357664 Eh
Thermal correction to Energy 0.380324 Eh
Thermal correction to Enthalpy 0.381268 Eh
Thermal correction to Gibbs Free Energy 0.305020 Eh
Sum of electronic and zero-point Energies -939.494673 Eh
Sum of electronic and thermal Energies -939.472014 Eh
Sum of electronic and thermal Enthalpies -939.471070 Eh
Sum of electronic and thermal Free Energies -939.547317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7843 2.1490 0.0057 2.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6364 -105.1206 -122.5848 8.0072 0.0230 -0.0353

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