GENERAL INFO

Title: 000004892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 5 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: -1390.23754236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8875 -0.6070 0.5167 3.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3745 -169.5392 -179.2591 -23.2181 5.5096 4.1369

JOB |

Energies

Energy Value Units
SCF Done: -1390.23750481 Eh
Zero-point correction 0.470512 Eh
Thermal correction to Energy 0.498733 Eh
Thermal correction to Enthalpy 0.499677 Eh
Thermal correction to Gibbs Free Energy 0.410248 Eh
Sum of electronic and zero-point Energies -1389.766993 Eh
Sum of electronic and thermal Energies -1389.738772 Eh
Sum of electronic and thermal Enthalpies -1389.737828 Eh
Sum of electronic and thermal Free Energies -1389.827257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8940 -0.6071 -0.4642 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7207 -169.5416 -179.1622 23.2948 6.0566 -3.6260

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