GENERAL INFO

Title: 000121795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 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: -1073.83945735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.0002 -0.0007 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8915 -141.7436 -165.5296 1.5706 0.9419 -0.1642

JOB |

Energies

Energy Value Units
SCF Done: -1073.83942578 Eh
Zero-point correction 0.475180 Eh
Thermal correction to Energy 0.502605 Eh
Thermal correction to Enthalpy 0.503549 Eh
Thermal correction to Gibbs Free Energy 0.414241 Eh
Sum of electronic and zero-point Energies -1073.364246 Eh
Sum of electronic and thermal Energies -1073.336821 Eh
Sum of electronic and thermal Enthalpies -1073.335877 Eh
Sum of electronic and thermal Free Energies -1073.425185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 -0.0004 0.0006 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8876 -143.7598 -163.5252 -1.4308 -0.2832 6.6220

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