GENERAL INFO

Title: 000080105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -559.983453190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5445 0.0067 1.4814 1.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3821 -72.7082 -74.6892 1.0158 0.9825 0.2200

JOB |

Energies

Energy Value Units
SCF Done: -559.983450592 Eh
Zero-point correction 0.292379 Eh
Thermal correction to Energy 0.308926 Eh
Thermal correction to Enthalpy 0.309870 Eh
Thermal correction to Gibbs Free Energy 0.246622 Eh
Sum of electronic and zero-point Energies -559.691071 Eh
Sum of electronic and thermal Energies -559.674525 Eh
Sum of electronic and thermal Enthalpies -559.673581 Eh
Sum of electronic and thermal Free Energies -559.736829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5577 -0.0649 -1.4750 1.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3691 -72.7245 -74.6103 -1.0598 -0.9442 0.1406

Report data Creative Commons License
This HTML file Creative Commons License