GENERAL INFO

Title: 000218057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO3
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: -555.440503266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2738 3.4147 0.9825 3.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8461 -75.1820 -66.6660 -5.1859 -5.7783 0.8900

JOB |

Energies

Energy Value Units
SCF Done: -555.440474860 Eh
Zero-point correction 0.219057 Eh
Thermal correction to Energy 0.232311 Eh
Thermal correction to Enthalpy 0.233255 Eh
Thermal correction to Gibbs Free Energy 0.177021 Eh
Sum of electronic and zero-point Energies -555.221418 Eh
Sum of electronic and thermal Energies -555.208164 Eh
Sum of electronic and thermal Enthalpies -555.207219 Eh
Sum of electronic and thermal Free Energies -555.263453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5043 3.3122 -1.2142 3.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6197 -74.8706 -66.5578 5.4477 -6.1501 -0.4444

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