GENERAL INFO

Title: 000233804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138491
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: -593.561577330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7711 -0.0771 -3.7416 3.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6573 -71.2658 -67.8465 -0.3325 -2.3226 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -593.561595131 Eh
Zero-point correction 0.224603 Eh
Thermal correction to Energy 0.238377 Eh
Thermal correction to Enthalpy 0.239321 Eh
Thermal correction to Gibbs Free Energy 0.184360 Eh
Sum of electronic and zero-point Energies -593.336993 Eh
Sum of electronic and thermal Energies -593.323218 Eh
Sum of electronic and thermal Enthalpies -593.322274 Eh
Sum of electronic and thermal Free Energies -593.377235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6229 -0.0191 3.7698 3.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4540 -71.2560 -68.3061 -0.0193 -2.8724 -0.0220

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