GENERAL INFO

Title: 000209566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.790542885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8818 1.2165 0.9365 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2567 -53.0817 -54.6740 -1.3488 3.1084 -0.5528

JOB |

Energies

Energy Value Units
SCF Done: -444.790525519 Eh
Zero-point correction 0.258044 Eh
Thermal correction to Energy 0.268711 Eh
Thermal correction to Enthalpy 0.269655 Eh
Thermal correction to Gibbs Free Energy 0.222987 Eh
Sum of electronic and zero-point Energies -444.532481 Eh
Sum of electronic and thermal Energies -444.521815 Eh
Sum of electronic and thermal Enthalpies -444.520871 Eh
Sum of electronic and thermal Free Energies -444.567539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9424 -1.8933 0.1669 2.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6326 -52.9597 -55.1105 0.5000 -0.5967 0.6136

Report data Creative Commons License
This HTML file Creative Commons License