GENERAL INFO

Title: 000178870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 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: -1389.57467618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9033 -1.1148 -4.9314 5.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9667 -157.4915 -171.5617 -8.8621 -12.2999 7.8640

JOB |

Energies

Energy Value Units
SCF Done: -1389.57466322 Eh
Zero-point correction 0.390704 Eh
Thermal correction to Energy 0.419742 Eh
Thermal correction to Enthalpy 0.420686 Eh
Thermal correction to Gibbs Free Energy 0.326666 Eh
Sum of electronic and zero-point Energies -1389.183959 Eh
Sum of electronic and thermal Energies -1389.154921 Eh
Sum of electronic and thermal Enthalpies -1389.153977 Eh
Sum of electronic and thermal Free Energies -1389.247997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8564 -2.7193 4.2939 5.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6952 -152.7005 -175.4092 12.9842 -8.3037 -2.6060

Report data Creative Commons License
This HTML file Creative Commons License