GENERAL INFO

Title: 000102732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 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: -1405.53037137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8496 -0.1816 -1.3970 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7883 -152.9808 -181.8392 0.8495 17.0408 -6.2189

JOB |

Energies

Energy Value Units
SCF Done: -1405.53025117 Eh
Zero-point correction 0.376884 Eh
Thermal correction to Energy 0.405436 Eh
Thermal correction to Enthalpy 0.406380 Eh
Thermal correction to Gibbs Free Energy 0.311413 Eh
Sum of electronic and zero-point Energies -1405.153367 Eh
Sum of electronic and thermal Energies -1405.124816 Eh
Sum of electronic and thermal Enthalpies -1405.123871 Eh
Sum of electronic and thermal Free Energies -1405.218838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7974 0.3845 1.4234 2.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4034 -156.1622 -176.8226 -4.2996 -17.5536 -10.8891

Report data Creative Commons License
This HTML file Creative Commons License