GENERAL INFO

Title: 000074623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42004
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: -445.585997477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5595 -1.6706 -1.5038 2.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7555 -66.7381 -64.2364 6.0417 6.6917 -2.3706

JOB |

Energies

Energy Value Units
SCF Done: -445.586024057 Eh
Zero-point correction 0.261358 Eh
Thermal correction to Energy 0.274978 Eh
Thermal correction to Enthalpy 0.275922 Eh
Thermal correction to Gibbs Free Energy 0.219731 Eh
Sum of electronic and zero-point Energies -445.324666 Eh
Sum of electronic and thermal Energies -445.311046 Eh
Sum of electronic and thermal Enthalpies -445.310102 Eh
Sum of electronic and thermal Free Energies -445.366293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5771 1.8211 1.3100 2.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9147 -67.2267 -63.6334 -6.7222 -6.1332 -1.9966

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