GENERAL INFO

Title: 000005697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 6 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: -1444.67045903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4368 1.8454 -0.6928 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4318 -187.4090 -186.2091 10.5711 -19.9304 0.6494

JOB |

Energies

Energy Value Units
SCF Done: -1444.67037576 Eh
Zero-point correction 0.478553 Eh
Thermal correction to Energy 0.509514 Eh
Thermal correction to Enthalpy 0.510458 Eh
Thermal correction to Gibbs Free Energy 0.411748 Eh
Sum of electronic and zero-point Energies -1444.191822 Eh
Sum of electronic and thermal Energies -1444.160862 Eh
Sum of electronic and thermal Enthalpies -1444.159918 Eh
Sum of electronic and thermal Free Energies -1444.258628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4230 1.9012 -0.6037 3.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6279 -186.4599 -183.9165 14.5111 -17.7997 -0.6621

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