GENERAL INFO

Title: 000232418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H35N
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: -912.794771128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3757 -0.5371 0.5562 0.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0415 -138.2890 -145.8204 -1.4366 3.1991 1.9927

JOB |

Energies

Energy Value Units
SCF Done: -912.794773918 Eh
Zero-point correction 0.518445 Eh
Thermal correction to Energy 0.542854 Eh
Thermal correction to Enthalpy 0.543798 Eh
Thermal correction to Gibbs Free Energy 0.465980 Eh
Sum of electronic and zero-point Energies -912.276329 Eh
Sum of electronic and thermal Energies -912.251920 Eh
Sum of electronic and thermal Enthalpies -912.250976 Eh
Sum of electronic and thermal Free Energies -912.328794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3796 -0.5547 -0.5353 0.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0621 -138.4034 -145.7603 1.4531 3.0202 -2.2224

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