GENERAL INFO

Title: 000216080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H29N
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: -1061.43947219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2045 0.3038 0.8007 0.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7877 -158.3064 -150.6707 -0.5907 0.6058 4.8867

JOB |

Energies

Energy Value Units
SCF Done: -1061.43936540 Eh
Zero-point correction 0.477402 Eh
Thermal correction to Energy 0.501334 Eh
Thermal correction to Enthalpy 0.502278 Eh
Thermal correction to Gibbs Free Energy 0.418636 Eh
Sum of electronic and zero-point Energies -1060.961964 Eh
Sum of electronic and thermal Energies -1060.938031 Eh
Sum of electronic and thermal Enthalpies -1060.937087 Eh
Sum of electronic and thermal Free Energies -1061.020729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2029 0.3976 -0.7590 0.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7864 -157.0727 -151.9181 0.5298 0.6549 -5.6151

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