GENERAL INFO

Title: 000245190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO5
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: -1278.89188890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1436 -1.5048 -5.1091 5.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7691 -165.9557 -141.7654 -1.4802 -0.6738 1.9289

JOB |

Energies

Energy Value Units
SCF Done: -1278.89190527 Eh
Zero-point correction 0.358514 Eh
Thermal correction to Energy 0.383838 Eh
Thermal correction to Enthalpy 0.384782 Eh
Thermal correction to Gibbs Free Energy 0.298773 Eh
Sum of electronic and zero-point Energies -1278.533391 Eh
Sum of electronic and thermal Energies -1278.508067 Eh
Sum of electronic and thermal Enthalpies -1278.507123 Eh
Sum of electronic and thermal Free Energies -1278.593132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2658 5.3104 -0.3454 5.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7992 -143.8340 -165.5821 1.4576 0.0339 3.0196

Report data Creative Commons License
This HTML file Creative Commons License