GENERAL INFO

Title: 000216767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2
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: -595.649904484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 -0.0642 0.9080 0.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7295 -78.0827 -83.3972 -1.9494 3.1528 4.9628

JOB |

Energies

Energy Value Units
SCF Done: -595.649800977 Eh
Zero-point correction 0.256257 Eh
Thermal correction to Energy 0.270361 Eh
Thermal correction to Enthalpy 0.271305 Eh
Thermal correction to Gibbs Free Energy 0.212321 Eh
Sum of electronic and zero-point Energies -595.393544 Eh
Sum of electronic and thermal Energies -595.379440 Eh
Sum of electronic and thermal Enthalpies -595.378496 Eh
Sum of electronic and thermal Free Energies -595.437480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0683 0.6785 -0.6088 0.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1455 -76.4179 -84.4942 -0.6352 4.4672 3.9666

Report data Creative Commons License
This HTML file Creative Commons License