GENERAL INFO

Title: 000003439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 6 O 6
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: -1553.31134213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0714 0.6254 -4.5905 6.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1889 -173.5839 -179.7127 -28.4708 -1.8053 2.1762

JOB |

Energies

Energy Value Units
SCF Done: -1553.31135591 Eh
Zero-point correction 0.413109 Eh
Thermal correction to Energy 0.444040 Eh
Thermal correction to Enthalpy 0.444984 Eh
Thermal correction to Gibbs Free Energy 0.344976 Eh
Sum of electronic and zero-point Energies -1552.898247 Eh
Sum of electronic and thermal Energies -1552.867316 Eh
Sum of electronic and thermal Enthalpies -1552.866372 Eh
Sum of electronic and thermal Free Energies -1552.966380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0512 0.6912 4.6034 6.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0440 -173.9243 -179.4219 28.6509 -1.8678 -1.9953

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