GENERAL INFO

Title: 000100057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1254.52724221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2594 -2.7960 -2.5507 4.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3360 -163.2949 -154.6935 21.2690 5.8997 -5.7123

JOB |

Energies

Energy Value Units
SCF Done: -1254.52725071 Eh
Zero-point correction 0.378798 Eh
Thermal correction to Energy 0.405095 Eh
Thermal correction to Enthalpy 0.406039 Eh
Thermal correction to Gibbs Free Energy 0.321164 Eh
Sum of electronic and zero-point Energies -1254.148453 Eh
Sum of electronic and thermal Energies -1254.122156 Eh
Sum of electronic and thermal Enthalpies -1254.121212 Eh
Sum of electronic and thermal Free Energies -1254.206086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2476 -2.7687 2.5905 4.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4863 -162.9833 -154.7178 -21.2661 6.3469 5.6076

Report data Creative Commons License
This HTML file Creative Commons License