GENERAL INFO

Title: 000005105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 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: -1149.74371444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7902 -0.2361 -3.1260 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6672 -149.1715 -148.4113 0.3701 5.2035 -1.6485

JOB |

Energies

Energy Value Units
SCF Done: -1149.74368697 Eh
Zero-point correction 0.446088 Eh
Thermal correction to Energy 0.471552 Eh
Thermal correction to Enthalpy 0.472496 Eh
Thermal correction to Gibbs Free Energy 0.388030 Eh
Sum of electronic and zero-point Energies -1149.297599 Eh
Sum of electronic and thermal Energies -1149.272135 Eh
Sum of electronic and thermal Enthalpies -1149.271191 Eh
Sum of electronic and thermal Free Energies -1149.355657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0256 1.7241 2.4407 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6505 -150.0771 -146.0417 -1.7852 -5.9186 -0.2587

Report data Creative Commons License
This HTML file Creative Commons License