GENERAL INFO

Title: 000273932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N
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: -907.981188780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5175 -0.3535 -0.4649 1.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0389 -136.3154 -132.5521 4.0987 -2.1457 1.9262

JOB |

Energies

Energy Value Units
SCF Done: -907.981211094 Eh
Zero-point correction 0.430134 Eh
Thermal correction to Energy 0.451592 Eh
Thermal correction to Enthalpy 0.452536 Eh
Thermal correction to Gibbs Free Energy 0.379861 Eh
Sum of electronic and zero-point Energies -907.551077 Eh
Sum of electronic and thermal Energies -907.529619 Eh
Sum of electronic and thermal Enthalpies -907.528675 Eh
Sum of electronic and thermal Free Energies -907.601350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5039 -0.4002 0.4716 1.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3674 -135.8390 -133.2596 -3.6296 -2.6484 -2.4432

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