GENERAL INFO

Title: 000188087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118073
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: -445.598251493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8565 0.3265 0.4036 1.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2890 -63.8133 -62.8553 -0.1583 7.2336 -0.0408

JOB |

Energies

Energy Value Units
SCF Done: -445.598252789 Eh
Zero-point correction 0.262513 Eh
Thermal correction to Energy 0.276224 Eh
Thermal correction to Enthalpy 0.277168 Eh
Thermal correction to Gibbs Free Energy 0.220982 Eh
Sum of electronic and zero-point Energies -445.335740 Eh
Sum of electronic and thermal Energies -445.322029 Eh
Sum of electronic and thermal Enthalpies -445.321085 Eh
Sum of electronic and thermal Free Energies -445.377271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8568 0.3118 0.4137 1.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2409 -63.8218 -62.9111 -0.3088 7.3018 -0.0101

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