GENERAL INFO

Title: 000004627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1093.56550040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7999 4.9850 -0.4433 11.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8431 -123.0321 -125.5580 3.2190 7.0013 -3.4717

JOB |

Energies

Energy Value Units
SCF Done: -1093.56542677 Eh
Zero-point correction 0.421448 Eh
Thermal correction to Energy 0.444197 Eh
Thermal correction to Enthalpy 0.445141 Eh
Thermal correction to Gibbs Free Energy 0.367212 Eh
Sum of electronic and zero-point Energies -1093.143979 Eh
Sum of electronic and thermal Energies -1093.121230 Eh
Sum of electronic and thermal Enthalpies -1093.120286 Eh
Sum of electronic and thermal Free Energies -1093.198215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3987 5.3121 -0.1024 11.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5200 -122.4324 -125.5889 2.2519 7.7165 -2.9122

Report data Creative Commons License
This HTML file Creative Commons License