GENERAL INFO

Title: 000042770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 6
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: -1218.87701357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -1.8392 0.0040 1.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9528 -182.1877 -178.0396 0.0669 39.4011 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1218.87677400 Eh
Zero-point correction 0.449668 Eh
Thermal correction to Energy 0.476874 Eh
Thermal correction to Enthalpy 0.477818 Eh
Thermal correction to Gibbs Free Energy 0.390677 Eh
Sum of electronic and zero-point Energies -1218.427106 Eh
Sum of electronic and thermal Energies -1218.399900 Eh
Sum of electronic and thermal Enthalpies -1218.398956 Eh
Sum of electronic and thermal Free Energies -1218.486097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 1.8394 -0.0049 1.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5871 -182.9691 -167.4055 -0.1410 -36.2298 0.0575

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