GENERAL INFO

Title: 000132814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 7
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: -1522.67168074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5704 0.9361 3.7472 4.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0923 -194.5052 -176.6537 -34.0874 13.7162 -3.4937

JOB |

Energies

Energy Value Units
SCF Done: -1522.67166873 Eh
Zero-point correction 0.471802 Eh
Thermal correction to Energy 0.504662 Eh
Thermal correction to Enthalpy 0.505606 Eh
Thermal correction to Gibbs Free Energy 0.401968 Eh
Sum of electronic and zero-point Energies -1522.199867 Eh
Sum of electronic and thermal Energies -1522.167007 Eh
Sum of electronic and thermal Enthalpies -1522.166062 Eh
Sum of electronic and thermal Free Energies -1522.269701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1394 -0.7089 4.0554 4.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9582 -192.9893 -181.5032 -35.7110 -10.6589 0.8577

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