GENERAL INFO

Title: 000281626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191807
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: -593.548627035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1054 -2.6289 -3.1261 4.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2874 -74.5297 -71.9314 2.8303 -5.7543 -1.8942

JOB |

Energies

Energy Value Units
SCF Done: -593.548608208 Eh
Zero-point correction 0.224992 Eh
Thermal correction to Energy 0.239551 Eh
Thermal correction to Enthalpy 0.240495 Eh
Thermal correction to Gibbs Free Energy 0.183699 Eh
Sum of electronic and zero-point Energies -593.323616 Eh
Sum of electronic and thermal Energies -593.309058 Eh
Sum of electronic and thermal Enthalpies -593.308113 Eh
Sum of electronic and thermal Free Energies -593.364909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4342 2.3456 -3.1125 4.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3753 -73.3818 -72.0128 3.2502 5.4555 2.7992

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