GENERAL INFO

Title: 000117081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.092488091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9357 0.1408 -0.3840 1.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7810 -100.5041 -139.9377 1.5274 0.7529 10.0581

JOB |

Energies

Energy Value Units
SCF Done: -922.092476051 Eh
Zero-point correction 0.387495 Eh
Thermal correction to Energy 0.407775 Eh
Thermal correction to Enthalpy 0.408720 Eh
Thermal correction to Gibbs Free Energy 0.336177 Eh
Sum of electronic and zero-point Energies -921.704981 Eh
Sum of electronic and thermal Energies -921.684701 Eh
Sum of electronic and thermal Enthalpies -921.683756 Eh
Sum of electronic and thermal Free Energies -921.756299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3698 0.5403 -0.7089 0.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2678 -99.0667 -140.9119 2.2134 5.6214 6.9217

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