GENERAL INFO

Title: 000031147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 38 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -874.356758084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4570 -2.4731 0.3931 13.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1622 -106.0045 -122.3692 -4.0994 -0.7262 -2.7566

JOB |

Energies

Energy Value Units
SCF Done: -874.356749439 Eh
Zero-point correction 0.532088 Eh
Thermal correction to Energy 0.559050 Eh
Thermal correction to Enthalpy 0.559994 Eh
Thermal correction to Gibbs Free Energy 0.471072 Eh
Sum of electronic and zero-point Energies -873.824661 Eh
Sum of electronic and thermal Energies -873.797699 Eh
Sum of electronic and thermal Enthalpies -873.796755 Eh
Sum of electronic and thermal Free Energies -873.885678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4884 2.3780 0.4719 13.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9875 -106.2116 -122.2423 -3.8703 0.5240 3.1101

Report data Creative Commons License
This HTML file Creative Commons License