GENERAL INFO

Title: 000265024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N7O6
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: -1646.65827553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2474 2.3541 -8.9766 10.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1930 -165.6478 -203.3453 -44.2383 17.1991 -18.0121

JOB |

Energies

Energy Value Units
SCF Done: -1646.65822751 Eh
Zero-point correction 0.434831 Eh
Thermal correction to Energy 0.467536 Eh
Thermal correction to Enthalpy 0.468480 Eh
Thermal correction to Gibbs Free Energy 0.358219 Eh
Sum of electronic and zero-point Energies -1646.223397 Eh
Sum of electronic and thermal Energies -1646.190691 Eh
Sum of electronic and thermal Enthalpies -1646.189747 Eh
Sum of electronic and thermal Free Energies -1646.300008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1521 7.1617 5.9695 10.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8731 -165.6979 -206.1555 46.9858 -10.8882 -10.8386

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