GENERAL INFO

Title: 000156991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 4
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: -1093.26712713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9804 -1.2485 -2.7813 3.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9824 -132.2378 -150.5745 8.2899 -6.0509 -1.6634

JOB |

Energies

Energy Value Units
SCF Done: -1093.26711997 Eh
Zero-point correction 0.405957 Eh
Thermal correction to Energy 0.430016 Eh
Thermal correction to Enthalpy 0.430961 Eh
Thermal correction to Gibbs Free Energy 0.348454 Eh
Sum of electronic and zero-point Energies -1092.861163 Eh
Sum of electronic and thermal Energies -1092.837104 Eh
Sum of electronic and thermal Enthalpies -1092.836159 Eh
Sum of electronic and thermal Free Energies -1092.918666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3780 0.5638 -2.8354 3.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6210 -137.9467 -150.5026 4.7708 6.0098 -1.8921

Report data Creative Commons License
This HTML file Creative Commons License