GENERAL INFO

Title: 000007313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -445.588586148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5014 -0.5877 -1.1924 1.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9552 -64.1301 -65.6652 1.5818 6.8738 -0.2716

JOB |

Energies

Energy Value Units
SCF Done: -445.588550990 Eh
Zero-point correction 0.260147 Eh
Thermal correction to Energy 0.274021 Eh
Thermal correction to Enthalpy 0.274965 Eh
Thermal correction to Gibbs Free Energy 0.220003 Eh
Sum of electronic and zero-point Energies -445.328404 Eh
Sum of electronic and thermal Energies -445.314530 Eh
Sum of electronic and thermal Enthalpies -445.313586 Eh
Sum of electronic and thermal Free Energies -445.368548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4770 -0.5711 1.2107 1.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1536 -63.1915 -67.2302 -2.4145 6.0889 -0.7689

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