GENERAL INFO

Title: 000251816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO3
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: -632.796657300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6565 0.9289 -2.6376 3.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0096 -85.4106 -76.6841 2.9935 -1.1068 1.3544

JOB |

Energies

Energy Value Units
SCF Done: -632.796634382 Eh
Zero-point correction 0.252450 Eh
Thermal correction to Energy 0.268630 Eh
Thermal correction to Enthalpy 0.269574 Eh
Thermal correction to Gibbs Free Energy 0.207536 Eh
Sum of electronic and zero-point Energies -632.544184 Eh
Sum of electronic and thermal Energies -632.528005 Eh
Sum of electronic and thermal Enthalpies -632.527061 Eh
Sum of electronic and thermal Free Energies -632.589098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 1.1689 2.5694 3.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2329 -85.5408 -76.7872 -3.3413 -0.8165 -0.7465

Report data Creative Commons License
This HTML file Creative Commons License