GENERAL INFO

Title: 000178646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 10 O 4
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: -1659.77502455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0696 -5.9870 -7.4721 10.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9188 -195.6063 -216.8661 -4.6639 -55.9644 -41.2857

JOB |

Energies

Energy Value Units
SCF Done: -1659.77503977 Eh
Zero-point correction 0.433885 Eh
Thermal correction to Energy 0.463197 Eh
Thermal correction to Enthalpy 0.464141 Eh
Thermal correction to Gibbs Free Energy 0.374740 Eh
Sum of electronic and zero-point Energies -1659.341155 Eh
Sum of electronic and thermal Energies -1659.311843 Eh
Sum of electronic and thermal Enthalpies -1659.310899 Eh
Sum of electronic and thermal Free Energies -1659.400300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6523 -4.8347 5.9530 10.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3461 -174.7353 -207.4034 -50.7774 19.8647 27.2470

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