GENERAL INFO

Title: 000247177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3
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: -672.005213488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4598 2.3461 -3.2695 4.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4177 -84.5167 -85.5718 5.4320 -2.7028 1.4823

JOB |

Energies

Energy Value Units
SCF Done: -672.005165027 Eh
Zero-point correction 0.281020 Eh
Thermal correction to Energy 0.298283 Eh
Thermal correction to Enthalpy 0.299227 Eh
Thermal correction to Gibbs Free Energy 0.234148 Eh
Sum of electronic and zero-point Energies -671.724145 Eh
Sum of electronic and thermal Energies -671.706882 Eh
Sum of electronic and thermal Enthalpies -671.705938 Eh
Sum of electronic and thermal Free Energies -671.771017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 -3.0096 2.9618 4.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6774 -81.3544 -85.7982 -4.4274 2.5543 1.2333

Report data Creative Commons License
This HTML file Creative Commons License