GENERAL INFO

Title: 000135435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 6 O 3
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: -1330.20704428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8250 2.8066 2.9405 4.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4983 -151.5460 -165.6272 -15.6471 18.6565 5.2868

JOB |

Energies

Energy Value Units
SCF Done: -1330.20692745 Eh
Zero-point correction 0.443871 Eh
Thermal correction to Energy 0.472432 Eh
Thermal correction to Enthalpy 0.473376 Eh
Thermal correction to Gibbs Free Energy 0.381718 Eh
Sum of electronic and zero-point Energies -1329.763057 Eh
Sum of electronic and thermal Energies -1329.734496 Eh
Sum of electronic and thermal Enthalpies -1329.733552 Eh
Sum of electronic and thermal Free Energies -1329.825209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 -2.1768 -3.3834 4.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6835 -153.9113 -160.6041 19.4034 -14.1249 6.1546

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