GENERAL INFO

Title: 000064394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1405.38349139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1423 2.1632 1.7791 3.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1697 -158.2900 -184.1151 1.4620 -0.7809 -6.1241

JOB |

Energies

Energy Value Units
SCF Done: -1405.38324842 Eh
Zero-point correction 0.457199 Eh
Thermal correction to Energy 0.482298 Eh
Thermal correction to Enthalpy 0.483242 Eh
Thermal correction to Gibbs Free Energy 0.399281 Eh
Sum of electronic and zero-point Energies -1404.926049 Eh
Sum of electronic and thermal Energies -1404.900951 Eh
Sum of electronic and thermal Enthalpies -1404.900006 Eh
Sum of electronic and thermal Free Energies -1404.983968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0288 2.0518 2.0268 3.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7938 -157.4660 -185.1160 0.9994 -0.3474 -3.7295

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