GENERAL INFO

Title: 000216746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3
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: -978.104665111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2932 0.0444 -1.5346 4.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1538 -139.5535 -134.7026 -2.6072 -11.1935 -1.5244

JOB |

Energies

Energy Value Units
SCF Done: -978.104562505 Eh
Zero-point correction 0.411964 Eh
Thermal correction to Energy 0.433354 Eh
Thermal correction to Enthalpy 0.434298 Eh
Thermal correction to Gibbs Free Energy 0.359089 Eh
Sum of electronic and zero-point Energies -977.692598 Eh
Sum of electronic and thermal Energies -977.671208 Eh
Sum of electronic and thermal Enthalpies -977.670264 Eh
Sum of electronic and thermal Free Energies -977.745474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3040 0.0155 1.5034 4.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4867 -139.4970 -134.9381 3.5744 -11.0390 2.1674

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