GENERAL INFO

Title: 000134474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -444.420908638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1175 -1.2201 2.0934 2.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7859 -64.1763 -66.5356 2.0654 5.9696 -0.3723

JOB |

Energies

Energy Value Units
SCF Done: -444.420892473 Eh
Zero-point correction 0.238481 Eh
Thermal correction to Energy 0.251759 Eh
Thermal correction to Enthalpy 0.252703 Eh
Thermal correction to Gibbs Free Energy 0.198687 Eh
Sum of electronic and zero-point Energies -444.182411 Eh
Sum of electronic and thermal Energies -444.169133 Eh
Sum of electronic and thermal Enthalpies -444.168189 Eh
Sum of electronic and thermal Free Energies -444.222206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 -1.2426 -2.0834 2.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1969 -64.2541 -66.1530 -1.9945 6.1238 0.2957

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