GENERAL INFO

Title: 000231444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N
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: -831.913148514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9581 0.5677 -0.2026 3.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2944 -133.6321 -120.5856 -4.1497 0.3265 -5.2623

JOB |

Energies

Energy Value Units
SCF Done: -831.913118338 Eh
Zero-point correction 0.416138 Eh
Thermal correction to Energy 0.438319 Eh
Thermal correction to Enthalpy 0.439263 Eh
Thermal correction to Gibbs Free Energy 0.363133 Eh
Sum of electronic and zero-point Energies -831.496981 Eh
Sum of electronic and thermal Energies -831.474799 Eh
Sum of electronic and thermal Enthalpies -831.473855 Eh
Sum of electronic and thermal Free Energies -831.549986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 -0.4714 0.3397 3.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8366 -135.4977 -118.7594 3.6799 -1.4596 -0.6840

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