GENERAL INFO

Title: 000211247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.666280864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2436 -1.4759 2.4434 3.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4816 -117.9609 -120.8546 -5.7821 1.1884 7.1479

JOB |

Energies

Energy Value Units
SCF Done: -938.666174421 Eh
Zero-point correction 0.336543 Eh
Thermal correction to Energy 0.358028 Eh
Thermal correction to Enthalpy 0.358972 Eh
Thermal correction to Gibbs Free Energy 0.284213 Eh
Sum of electronic and zero-point Energies -938.329632 Eh
Sum of electronic and thermal Energies -938.308146 Eh
Sum of electronic and thermal Enthalpies -938.307202 Eh
Sum of electronic and thermal Free Energies -938.381961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9910 2.0922 2.2007 3.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6264 -121.3285 -118.4367 -4.2843 0.7334 -7.2954

Report data Creative Commons License
This HTML file Creative Commons License