GENERAL INFO

Title: 000268482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO3
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: -594.738617615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5613 0.4483 1.6515 2.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9829 -88.2888 -70.5764 2.1017 -8.4092 4.6810

JOB |

Energies

Energy Value Units
SCF Done: -594.738613724 Eh
Zero-point correction 0.249010 Eh
Thermal correction to Energy 0.263759 Eh
Thermal correction to Enthalpy 0.264703 Eh
Thermal correction to Gibbs Free Energy 0.207026 Eh
Sum of electronic and zero-point Energies -594.489604 Eh
Sum of electronic and thermal Energies -594.474855 Eh
Sum of electronic and thermal Enthalpies -594.473911 Eh
Sum of electronic and thermal Free Energies -594.531588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7562 -0.6592 -1.3589 2.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0677 -88.5243 -73.1688 3.1444 5.4531 5.0222

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