GENERAL INFO

Title: 000060848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 5 O 2
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: -1237.82813879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4762 4.2331 2.1696 4.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4284 -167.7480 -165.5292 -13.5600 -4.4345 3.1392

JOB |

Energies

Energy Value Units
SCF Done: -1237.82813647 Eh
Zero-point correction 0.433166 Eh
Thermal correction to Energy 0.458732 Eh
Thermal correction to Enthalpy 0.459676 Eh
Thermal correction to Gibbs Free Energy 0.375442 Eh
Sum of electronic and zero-point Energies -1237.394971 Eh
Sum of electronic and thermal Energies -1237.369405 Eh
Sum of electronic and thermal Enthalpies -1237.368461 Eh
Sum of electronic and thermal Free Energies -1237.452694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6129 -3.7104 2.9528 4.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6075 -170.2437 -165.3260 -11.5137 6.3468 -1.3341

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