GENERAL INFO

Title: 000297868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O5
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: -1408.07690892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1237 0.0452 -0.1598 6.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6150 -167.6553 -173.6645 11.0358 7.9518 -2.2238

JOB |

Energies

Energy Value Units
SCF Done: -1408.07672120 Eh
Zero-point correction 0.429534 Eh
Thermal correction to Energy 0.457783 Eh
Thermal correction to Enthalpy 0.458727 Eh
Thermal correction to Gibbs Free Energy 0.364954 Eh
Sum of electronic and zero-point Energies -1407.647188 Eh
Sum of electronic and thermal Energies -1407.618939 Eh
Sum of electronic and thermal Enthalpies -1407.617994 Eh
Sum of electronic and thermal Free Energies -1407.711767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0974 0.4295 0.4088 6.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2809 -169.8981 -169.7474 -12.5758 -0.1611 -3.0633

Report data Creative Commons License
This HTML file Creative Commons License