GENERAL INFO

Title: 000237033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3
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: -593.469036268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7300 1.4175 0.7576 1.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4504 -72.4332 -72.1894 -0.4160 -3.3170 -3.0790

JOB |

Energies

Energy Value Units
SCF Done: -593.469022329 Eh
Zero-point correction 0.223365 Eh
Thermal correction to Energy 0.238361 Eh
Thermal correction to Enthalpy 0.239305 Eh
Thermal correction to Gibbs Free Energy 0.180121 Eh
Sum of electronic and zero-point Energies -593.245658 Eh
Sum of electronic and thermal Energies -593.230661 Eh
Sum of electronic and thermal Enthalpies -593.229717 Eh
Sum of electronic and thermal Free Energies -593.288901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 -1.4261 0.6252 1.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7540 -72.6214 -71.3380 -1.3536 3.4221 2.4512

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