GENERAL INFO

Title: 000229400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141614
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: -593.486454025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6463 0.8344 0.0042 1.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6113 -73.3099 -71.9436 -1.1697 -2.1112 -4.3062

JOB |

Energies

Energy Value Units
SCF Done: -593.486435066 Eh
Zero-point correction 0.222162 Eh
Thermal correction to Energy 0.237229 Eh
Thermal correction to Enthalpy 0.238173 Eh
Thermal correction to Gibbs Free Energy 0.178948 Eh
Sum of electronic and zero-point Energies -593.264273 Eh
Sum of electronic and thermal Energies -593.249206 Eh
Sum of electronic and thermal Enthalpies -593.248262 Eh
Sum of electronic and thermal Free Energies -593.307487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4359 -0.5790 -0.7672 1.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2184 -67.6045 -77.4404 -2.7292 -0.1363 0.8642

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