GENERAL INFO

Title: 000231820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2
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: -519.597542081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4313 -2.3023 0.7492 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6211 -72.1759 -68.9367 -2.3501 -0.1519 1.5809

JOB |

Energies

Energy Value Units
SCF Done: -519.597523658 Eh
Zero-point correction 0.243439 Eh
Thermal correction to Energy 0.257584 Eh
Thermal correction to Enthalpy 0.258528 Eh
Thermal correction to Gibbs Free Energy 0.202079 Eh
Sum of electronic and zero-point Energies -519.354084 Eh
Sum of electronic and thermal Energies -519.339940 Eh
Sum of electronic and thermal Enthalpies -519.338995 Eh
Sum of electronic and thermal Free Energies -519.395445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5644 2.2806 0.7266 2.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4912 -72.7475 -68.7644 -1.5891 0.6986 -1.5120

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