GENERAL INFO

Title: 000168028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 1
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: -558.594043679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1871 -1.1243 2.1438 2.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7210 -77.6890 -83.3030 5.0417 0.4458 -0.0886

JOB |

Energies

Energy Value Units
SCF Done: -558.594060960 Eh
Zero-point correction 0.256815 Eh
Thermal correction to Energy 0.271300 Eh
Thermal correction to Enthalpy 0.272244 Eh
Thermal correction to Gibbs Free Energy 0.215339 Eh
Sum of electronic and zero-point Energies -558.337246 Eh
Sum of electronic and thermal Energies -558.322761 Eh
Sum of electronic and thermal Enthalpies -558.321817 Eh
Sum of electronic and thermal Free Energies -558.378722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1233 -1.3077 2.0728 2.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3045 -77.8534 -83.3229 4.4803 1.2322 0.2913

Report data Creative Commons License
This HTML file Creative Commons License