GENERAL INFO

Title: 000003914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 3
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: -941.991964225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7450 -1.7849 0.5975 4.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4325 -123.3140 -123.9103 1.9019 -12.9235 7.3511

JOB |

Energies

Energy Value Units
SCF Done: -941.992012343 Eh
Zero-point correction 0.389573 Eh
Thermal correction to Energy 0.411592 Eh
Thermal correction to Enthalpy 0.412536 Eh
Thermal correction to Gibbs Free Energy 0.337058 Eh
Sum of electronic and zero-point Energies -941.602439 Eh
Sum of electronic and thermal Energies -941.580420 Eh
Sum of electronic and thermal Enthalpies -941.579476 Eh
Sum of electronic and thermal Free Energies -941.654955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0460 -0.5445 -0.9484 4.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2471 -115.8191 -135.7449 6.9163 -13.8501 2.2969

Report data Creative Commons License
This HTML file Creative Commons License