GENERAL INFO

Title: 000262928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168083
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: -978.168615593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6904 -0.2932 3.2816 5.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1128 -151.0974 -128.2140 0.8602 -9.6159 0.1931

JOB |

Energies

Energy Value Units
SCF Done: -978.168573218 Eh
Zero-point correction 0.410654 Eh
Thermal correction to Energy 0.434195 Eh
Thermal correction to Enthalpy 0.435140 Eh
Thermal correction to Gibbs Free Energy 0.355928 Eh
Sum of electronic and zero-point Energies -977.757919 Eh
Sum of electronic and thermal Energies -977.734378 Eh
Sum of electronic and thermal Enthalpies -977.733434 Eh
Sum of electronic and thermal Free Energies -977.812645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6687 -3.1731 -0.9942 5.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6279 -129.2001 -150.5755 9.7596 3.1489 3.7834

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