GENERAL INFO

Title: 000165160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 9 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: -1532.95500891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7585 -1.7365 -1.2750 10.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7006 -167.1946 -199.3368 -11.4018 3.4169 10.8729

JOB |

Energies

Energy Value Units
SCF Done: -1532.95499651 Eh
Zero-point correction 0.476695 Eh
Thermal correction to Energy 0.511342 Eh
Thermal correction to Enthalpy 0.512286 Eh
Thermal correction to Gibbs Free Energy 0.404248 Eh
Sum of electronic and zero-point Energies -1532.478302 Eh
Sum of electronic and thermal Energies -1532.443655 Eh
Sum of electronic and thermal Enthalpies -1532.442711 Eh
Sum of electronic and thermal Free Energies -1532.550749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7684 -1.7299 -1.1956 10.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4726 -166.3718 -200.2664 -11.5100 3.5934 9.3388

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