GENERAL INFO

Title: 000287073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185105
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: -632.795098678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 2.0253 2.1132 2.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7031 -76.1641 -89.0941 4.1989 2.9001 -4.6183

JOB |

Energies

Energy Value Units
SCF Done: -632.795089919 Eh
Zero-point correction 0.253817 Eh
Thermal correction to Energy 0.269573 Eh
Thermal correction to Enthalpy 0.270517 Eh
Thermal correction to Gibbs Free Energy 0.208958 Eh
Sum of electronic and zero-point Energies -632.541272 Eh
Sum of electronic and thermal Energies -632.525517 Eh
Sum of electronic and thermal Enthalpies -632.524573 Eh
Sum of electronic and thermal Free Energies -632.586132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1491 2.6629 1.2135 2.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6765 -82.3801 -83.6106 4.8738 2.0413 -7.3749

Report data Creative Commons License
This HTML file Creative Commons License