GENERAL INFO

Title: 000129368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 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: -1480.80621027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8052 -6.2447 -6.2154 8.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5024 -170.5023 -183.9545 65.8885 -4.6725 8.3785

JOB |

Energies

Energy Value Units
SCF Done: -1480.80618400 Eh
Zero-point correction 0.386358 Eh
Thermal correction to Energy 0.415032 Eh
Thermal correction to Enthalpy 0.415976 Eh
Thermal correction to Gibbs Free Energy 0.319234 Eh
Sum of electronic and zero-point Energies -1480.419826 Eh
Sum of electronic and thermal Energies -1480.391152 Eh
Sum of electronic and thermal Enthalpies -1480.390208 Eh
Sum of electronic and thermal Free Energies -1480.486950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7357 7.3969 -4.7985 8.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2562 -168.5011 -187.0168 64.8066 17.3360 -5.1896

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