GENERAL INFO

Title: 000186783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3 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: -1276.40136544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9496 3.2767 5.4165 6.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5543 -142.4989 -165.4101 -14.9974 15.1048 5.9183

JOB |

Energies

Energy Value Units
SCF Done: -1276.40135366 Eh
Zero-point correction 0.383515 Eh
Thermal correction to Energy 0.408921 Eh
Thermal correction to Enthalpy 0.409866 Eh
Thermal correction to Gibbs Free Energy 0.325424 Eh
Sum of electronic and zero-point Energies -1276.017838 Eh
Sum of electronic and thermal Energies -1275.992432 Eh
Sum of electronic and thermal Enthalpies -1275.991488 Eh
Sum of electronic and thermal Free Energies -1276.075930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8183 -3.2298 -5.4902 6.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8580 -141.8702 -165.0260 15.4907 -15.0401 5.5497

Report data Creative Commons License
This HTML file Creative Commons License