GENERAL INFO

Title: 000045238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.113057439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3163 -0.9262 -2.3009 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6155 -121.2032 -129.2478 6.5870 -5.1873 -2.0744

JOB |

Energies

Energy Value Units
SCF Done: -906.113105760 Eh
Zero-point correction 0.414227 Eh
Thermal correction to Energy 0.436119 Eh
Thermal correction to Enthalpy 0.437064 Eh
Thermal correction to Gibbs Free Energy 0.360384 Eh
Sum of electronic and zero-point Energies -905.698878 Eh
Sum of electronic and thermal Energies -905.676986 Eh
Sum of electronic and thermal Enthalpies -905.676042 Eh
Sum of electronic and thermal Free Energies -905.752722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2048 0.7848 -2.3648 2.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8074 -121.4983 -130.0194 6.5970 4.5125 1.2664

Report data Creative Commons License
This HTML file Creative Commons License