GENERAL INFO

Title: 000141859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73042
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: -444.441151691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6354 3.4619 1.4611 4.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8990 -66.9206 -64.3199 -1.8278 -1.6104 -1.7972

JOB |

Energies

Energy Value Units
SCF Done: -444.441179407 Eh
Zero-point correction 0.239503 Eh
Thermal correction to Energy 0.252513 Eh
Thermal correction to Enthalpy 0.253457 Eh
Thermal correction to Gibbs Free Energy 0.200073 Eh
Sum of electronic and zero-point Energies -444.201676 Eh
Sum of electronic and thermal Energies -444.188666 Eh
Sum of electronic and thermal Enthalpies -444.187722 Eh
Sum of electronic and thermal Free Energies -444.241107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5449 3.4004 1.6869 4.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8223 -66.9307 -64.6904 -1.5810 -1.7094 -2.1545

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