GENERAL INFO

Title: 000107181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -791.699509606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0491 -1.8083 0.8938 2.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8431 -110.1267 -116.0109 5.5559 -0.8380 -2.0287

JOB |

Energies

Energy Value Units
SCF Done: -791.699422189 Eh
Zero-point correction 0.383498 Eh
Thermal correction to Energy 0.402132 Eh
Thermal correction to Enthalpy 0.403076 Eh
Thermal correction to Gibbs Free Energy 0.338525 Eh
Sum of electronic and zero-point Energies -791.315924 Eh
Sum of electronic and thermal Energies -791.297291 Eh
Sum of electronic and thermal Enthalpies -791.296346 Eh
Sum of electronic and thermal Free Energies -791.360897 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2547 -1.7828 -0.9113 2.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6022 -108.2051 -115.9461 -5.0208 -0.6238 2.3465

Report data Creative Commons License
This HTML file Creative Commons License