GENERAL INFO

Title: 000145348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1031.06358724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9939 0.0029 0.0105 0.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8122 -139.2206 -141.1674 -0.1143 0.0592 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -1031.06358702 Eh
Zero-point correction 0.384410 Eh
Thermal correction to Energy 0.406563 Eh
Thermal correction to Enthalpy 0.407507 Eh
Thermal correction to Gibbs Free Energy 0.332865 Eh
Sum of electronic and zero-point Energies -1030.679177 Eh
Sum of electronic and thermal Energies -1030.657024 Eh
Sum of electronic and thermal Enthalpies -1030.656080 Eh
Sum of electronic and thermal Free Energies -1030.730722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9940 0.0007 0.0066 0.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9134 -139.2197 -141.1683 -0.0360 -0.1214 -0.0131

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