GENERAL INFO

Title: 000226828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143687
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: -555.386936367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1286 4.6071 -1.0902 5.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5816 -72.7125 -67.3132 5.0847 1.2813 1.9181

JOB |

Energies

Energy Value Units
SCF Done: -555.386927653 Eh
Zero-point correction 0.218653 Eh
Thermal correction to Energy 0.232264 Eh
Thermal correction to Enthalpy 0.233208 Eh
Thermal correction to Gibbs Free Energy 0.178437 Eh
Sum of electronic and zero-point Energies -555.168275 Eh
Sum of electronic and thermal Energies -555.154664 Eh
Sum of electronic and thermal Enthalpies -555.153719 Eh
Sum of electronic and thermal Free Energies -555.208491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0844 4.6543 1.0128 5.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6105 -73.1234 -67.3958 -5.3894 1.3576 -1.8560

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