GENERAL INFO

Title: 000153588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 O 1
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: -1146.67916053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2799 -0.0810 0.6411 3.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5225 -139.1599 -155.7823 -7.4809 -0.4165 17.3622

JOB |

Energies

Energy Value Units
SCF Done: -1146.67910226 Eh
Zero-point correction 0.439458 Eh
Thermal correction to Energy 0.465106 Eh
Thermal correction to Enthalpy 0.466050 Eh
Thermal correction to Gibbs Free Energy 0.383159 Eh
Sum of electronic and zero-point Energies -1146.239645 Eh
Sum of electronic and thermal Energies -1146.213996 Eh
Sum of electronic and thermal Enthalpies -1146.213052 Eh
Sum of electronic and thermal Free Energies -1146.295944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1470 0.0117 1.1290 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1410 -130.8980 -165.5113 -8.1725 3.6022 10.3289

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