GENERAL INFO

Title: 000088132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 5
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: -1221.33620243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8205 -1.6664 -3.8950 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3457 -126.6649 -150.0440 6.1177 2.2024 9.5409

JOB |

Energies

Energy Value Units
SCF Done: -1221.33621200 Eh
Zero-point correction 0.381473 Eh
Thermal correction to Energy 0.406632 Eh
Thermal correction to Enthalpy 0.407576 Eh
Thermal correction to Gibbs Free Energy 0.325084 Eh
Sum of electronic and zero-point Energies -1220.954739 Eh
Sum of electronic and thermal Energies -1220.929580 Eh
Sum of electronic and thermal Enthalpies -1220.928636 Eh
Sum of electronic and thermal Free Energies -1221.011128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9596 -1.2168 3.9216 5.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1712 -130.3784 -152.6314 -16.4342 0.9794 -6.3249

Report data Creative Commons License
This HTML file Creative Commons License