GENERAL INFO

Title: 000277004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27NO
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: -602.604755838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6496 -2.6491 0.1639 2.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7747 -104.8799 -90.0680 3.6046 0.4401 2.0313

JOB |

Energies

Energy Value Units
SCF Done: -602.604812211 Eh
Zero-point correction 0.373066 Eh
Thermal correction to Energy 0.392244 Eh
Thermal correction to Enthalpy 0.393189 Eh
Thermal correction to Gibbs Free Energy 0.323524 Eh
Sum of electronic and zero-point Energies -602.231746 Eh
Sum of electronic and thermal Energies -602.212568 Eh
Sum of electronic and thermal Enthalpies -602.211624 Eh
Sum of electronic and thermal Free Energies -602.281288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0187 -2.5343 0.0534 2.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0951 -105.7462 -89.9172 1.2835 0.7654 1.3124

Report data Creative Commons License
This HTML file Creative Commons License