GENERAL INFO

Title: 000289685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2
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: -925.245103492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1074 -0.6098 0.1171 9.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6112 -126.5188 -144.2425 -2.9198 0.9490 -8.4499

JOB |

Energies

Energy Value Units
SCF Done: -925.245097008 Eh
Zero-point correction 0.438960 Eh
Thermal correction to Energy 0.462826 Eh
Thermal correction to Enthalpy 0.463770 Eh
Thermal correction to Gibbs Free Energy 0.381823 Eh
Sum of electronic and zero-point Energies -924.806137 Eh
Sum of electronic and thermal Energies -924.782271 Eh
Sum of electronic and thermal Enthalpies -924.781327 Eh
Sum of electronic and thermal Free Energies -924.863274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1162 0.4638 0.1136 9.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6034 -126.4858 -144.2037 -2.4657 -0.8170 8.5039

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