GENERAL INFO

Title: 000118762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 1
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: -945.113800091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5076 -0.0628 -0.1597 1.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8236 -139.5013 -134.7789 -6.6422 6.7874 -6.7285

JOB |

Energies

Energy Value Units
SCF Done: -945.113767883 Eh
Zero-point correction 0.424967 Eh
Thermal correction to Energy 0.449089 Eh
Thermal correction to Enthalpy 0.450034 Eh
Thermal correction to Gibbs Free Energy 0.366875 Eh
Sum of electronic and zero-point Energies -944.688801 Eh
Sum of electronic and thermal Energies -944.664678 Eh
Sum of electronic and thermal Enthalpies -944.663734 Eh
Sum of electronic and thermal Free Energies -944.746893 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5073 -0.0069 -0.1734 1.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4150 -132.5055 -142.0595 -8.8200 -2.4127 5.1684

Report data Creative Commons License
This HTML file Creative Commons License