GENERAL INFO

Title: 000182912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 2
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: -942.943492522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8272 0.7273 0.8623 1.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3194 -133.2535 -125.5689 -0.5769 4.1830 0.2520

JOB |

Energies

Energy Value Units
SCF Done: -942.943480577 Eh
Zero-point correction 0.396929 Eh
Thermal correction to Energy 0.419240 Eh
Thermal correction to Enthalpy 0.420184 Eh
Thermal correction to Gibbs Free Energy 0.341690 Eh
Sum of electronic and zero-point Energies -942.546552 Eh
Sum of electronic and thermal Energies -942.524240 Eh
Sum of electronic and thermal Enthalpies -942.523296 Eh
Sum of electronic and thermal Free Energies -942.601791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8361 0.0070 1.1204 1.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9544 -130.4178 -128.3521 -2.8896 -2.7964 3.6112

Report data Creative Commons License
This HTML file Creative Commons License