GENERAL INFO

Title: 000002894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 5 O 4
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: -1465.40358170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0536 -4.3826 -2.1579 5.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0942 -168.5956 -189.3862 10.5665 11.1888 2.3385

JOB |

Energies

Energy Value Units
SCF Done: -1465.40352944 Eh
Zero-point correction 0.475065 Eh
Thermal correction to Energy 0.504381 Eh
Thermal correction to Enthalpy 0.505325 Eh
Thermal correction to Gibbs Free Energy 0.413638 Eh
Sum of electronic and zero-point Energies -1464.928465 Eh
Sum of electronic and thermal Energies -1464.899148 Eh
Sum of electronic and thermal Enthalpies -1464.898204 Eh
Sum of electronic and thermal Free Energies -1464.989892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8985 -4.2999 2.4479 5.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2739 -169.5324 -189.6148 -9.5121 11.6248 -2.8704

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