GENERAL INFO

Title: 000239829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO
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: -445.587019519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0703 0.7556 0.2975 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8443 -59.3762 -65.4949 3.0119 -0.5874 -2.0906

JOB |

Energies

Energy Value Units
SCF Done: -445.586991739 Eh
Zero-point correction 0.261346 Eh
Thermal correction to Energy 0.275191 Eh
Thermal correction to Enthalpy 0.276135 Eh
Thermal correction to Gibbs Free Energy 0.219011 Eh
Sum of electronic and zero-point Energies -445.325646 Eh
Sum of electronic and thermal Energies -445.311801 Eh
Sum of electronic and thermal Enthalpies -445.310857 Eh
Sum of electronic and thermal Free Energies -445.367980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0731 -0.6612 0.4591 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8795 -58.7538 -66.1243 3.1150 -0.0628 0.3102

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