GENERAL INFO

Title: 000178758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 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: -1401.94466184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4712 2.1094 7.4141 7.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7788 -184.2336 -163.8636 -15.1665 -1.1705 -1.7999

JOB |

Energies

Energy Value Units
SCF Done: -1401.94458891 Eh
Zero-point correction 0.398632 Eh
Thermal correction to Energy 0.424556 Eh
Thermal correction to Enthalpy 0.425500 Eh
Thermal correction to Gibbs Free Energy 0.340646 Eh
Sum of electronic and zero-point Energies -1401.545957 Eh
Sum of electronic and thermal Energies -1401.520033 Eh
Sum of electronic and thermal Enthalpies -1401.519089 Eh
Sum of electronic and thermal Free Energies -1401.603943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5636 -2.9873 7.0998 7.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5773 -184.1090 -163.8862 -15.0741 0.7887 -1.6429

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