GENERAL INFO

Title: 000020140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15045
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: -444.452395785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2692 -0.7456 3.6491 3.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6651 -63.0716 -60.8063 0.5352 5.6394 7.0458

JOB |

Energies

Energy Value Units
SCF Done: -444.452380552 Eh
Zero-point correction 0.239907 Eh
Thermal correction to Energy 0.252870 Eh
Thermal correction to Enthalpy 0.253815 Eh
Thermal correction to Gibbs Free Energy 0.200564 Eh
Sum of electronic and zero-point Energies -444.212473 Eh
Sum of electronic and thermal Energies -444.199510 Eh
Sum of electronic and thermal Enthalpies -444.198566 Eh
Sum of electronic and thermal Free Energies -444.251816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1301 0.4824 3.7011 3.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2457 -62.0769 -62.4717 1.1853 -5.8983 -7.1501

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