GENERAL INFO

Title: 000058791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1018.07231994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9910 -0.3494 -2.3861 3.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4777 -126.2832 -138.0724 -1.0022 -7.6396 1.2935

JOB |

Energies

Energy Value Units
SCF Done: -1018.07230539 Eh
Zero-point correction 0.401157 Eh
Thermal correction to Energy 0.423953 Eh
Thermal correction to Enthalpy 0.424898 Eh
Thermal correction to Gibbs Free Energy 0.345291 Eh
Sum of electronic and zero-point Energies -1017.671148 Eh
Sum of electronic and thermal Energies -1017.648352 Eh
Sum of electronic and thermal Enthalpies -1017.647408 Eh
Sum of electronic and thermal Free Energies -1017.727015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7582 -0.1290 -2.5821 3.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9939 -129.0201 -136.1706 4.0343 -5.7245 5.2494

Report data Creative Commons License
This HTML file Creative Commons License