GENERAL INFO

Title: 000051563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32297
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: -1330.08915281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 -0.9336 1.9206 2.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5480 -148.7951 -180.2853 2.0634 6.4598 6.1622

JOB |

Energies

Energy Value Units
SCF Done: -1330.08908228 Eh
Zero-point correction 0.442665 Eh
Thermal correction to Energy 0.470827 Eh
Thermal correction to Enthalpy 0.471771 Eh
Thermal correction to Gibbs Free Energy 0.380299 Eh
Sum of electronic and zero-point Energies -1329.646417 Eh
Sum of electronic and thermal Energies -1329.618255 Eh
Sum of electronic and thermal Enthalpies -1329.617311 Eh
Sum of electronic and thermal Free Energies -1329.708783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0662 1.2364 -1.7423 2.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3961 -151.6495 -178.1583 -1.4694 -5.4365 10.1902

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