GENERAL INFO

Title: 000032544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 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: -755.797497949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 0.7859 -0.4777 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0975 -111.8819 -120.3225 -1.0659 -2.3318 0.5921

JOB |

Energies

Energy Value Units
SCF Done: -755.797391485 Eh
Zero-point correction 0.407158 Eh
Thermal correction to Energy 0.426144 Eh
Thermal correction to Enthalpy 0.427089 Eh
Thermal correction to Gibbs Free Energy 0.357912 Eh
Sum of electronic and zero-point Energies -755.390233 Eh
Sum of electronic and thermal Energies -755.371247 Eh
Sum of electronic and thermal Enthalpies -755.370303 Eh
Sum of electronic and thermal Free Energies -755.439480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3181 0.8164 0.4230 0.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2901 -112.0133 -120.1517 0.7285 -2.5280 -1.1629

Report data Creative Commons License
This HTML file Creative Commons License