GENERAL INFO

Title: 000039777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -963.259265289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0699 -3.7588 3.0378 4.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0108 -153.8946 -142.7908 -2.1259 -0.1459 10.5252

JOB |

Energies

Energy Value Units
SCF Done: -963.259214214 Eh
Zero-point correction 0.441636 Eh
Thermal correction to Energy 0.466703 Eh
Thermal correction to Enthalpy 0.467647 Eh
Thermal correction to Gibbs Free Energy 0.386424 Eh
Sum of electronic and zero-point Energies -962.817579 Eh
Sum of electronic and thermal Energies -962.792511 Eh
Sum of electronic and thermal Enthalpies -962.791567 Eh
Sum of electronic and thermal Free Energies -962.872790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7674 4.1773 2.3068 4.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7453 -156.4278 -139.4137 -6.9015 -1.0882 -8.1046

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