GENERAL INFO

Title: 000116471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.566032139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8449 3.4044 -0.0132 11.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
44.9046 -85.6586 -123.5445 -3.7543 -3.4160 5.9515

JOB |

Energies

Energy Value Units
SCF Done: -923.565985743 Eh
Zero-point correction 0.426975 Eh
Thermal correction to Energy 0.446164 Eh
Thermal correction to Enthalpy 0.447109 Eh
Thermal correction to Gibbs Free Energy 0.378396 Eh
Sum of electronic and zero-point Energies -923.139010 Eh
Sum of electronic and thermal Energies -923.119821 Eh
Sum of electronic and thermal Enthalpies -923.118877 Eh
Sum of electronic and thermal Free Energies -923.187590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6372 -2.9798 0.1086 9.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
40.3482 -85.1980 -124.2092 2.7875 4.7958 2.7314

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