GENERAL INFO

Title: 000291551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181779
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: -594.733476489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9321 1.1441 2.4964 4.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1179 -75.9971 -73.1694 -2.0395 -0.5462 -2.9732

JOB |

Energies

Energy Value Units
SCF Done: -594.733443473 Eh
Zero-point correction 0.247352 Eh
Thermal correction to Energy 0.262097 Eh
Thermal correction to Enthalpy 0.263041 Eh
Thermal correction to Gibbs Free Energy 0.207077 Eh
Sum of electronic and zero-point Energies -594.486091 Eh
Sum of electronic and thermal Energies -594.471346 Eh
Sum of electronic and thermal Enthalpies -594.470402 Eh
Sum of electronic and thermal Free Energies -594.526366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1150 0.9876 -2.2565 4.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4458 -76.1130 -72.7605 2.8912 -0.6846 2.8109

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