GENERAL INFO

Title: 000178974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 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: -1257.64718919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6083 -3.2397 5.0718 6.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3174 -167.3012 -158.9676 7.6947 -0.9413 11.3620

JOB |

Energies

Energy Value Units
SCF Done: -1257.64712170 Eh
Zero-point correction 0.415595 Eh
Thermal correction to Energy 0.442360 Eh
Thermal correction to Enthalpy 0.443304 Eh
Thermal correction to Gibbs Free Energy 0.352280 Eh
Sum of electronic and zero-point Energies -1257.231527 Eh
Sum of electronic and thermal Energies -1257.204762 Eh
Sum of electronic and thermal Enthalpies -1257.203818 Eh
Sum of electronic and thermal Free Energies -1257.294842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5868 -3.6916 -4.7554 6.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0502 -169.0927 -156.6161 -7.6035 -0.0516 -9.9287

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