GENERAL INFO

Title: 000226827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143688
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: -555.386922725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3373 4.2106 -1.6483 5.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1942 -71.9747 -67.1038 6.8226 0.2026 2.5671

JOB |

Energies

Energy Value Units
SCF Done: -555.386925606 Eh
Zero-point correction 0.218957 Eh
Thermal correction to Energy 0.232599 Eh
Thermal correction to Enthalpy 0.233543 Eh
Thermal correction to Gibbs Free Energy 0.177848 Eh
Sum of electronic and zero-point Energies -555.167968 Eh
Sum of electronic and thermal Energies -555.154326 Eh
Sum of electronic and thermal Enthalpies -555.153382 Eh
Sum of electronic and thermal Free Energies -555.209078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3319 4.1679 -1.7636 5.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5187 -72.0604 -67.3348 7.1208 -0.1591 2.8531

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