GENERAL INFO

Title: 000048401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -1111.52382266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5041 1.4393 -0.3134 2.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6768 -158.2058 -152.9591 -0.3126 0.4310 0.9133

JOB |

Energies

Energy Value Units
SCF Done: -1111.52371853 Eh
Zero-point correction 0.427763 Eh
Thermal correction to Energy 0.451464 Eh
Thermal correction to Enthalpy 0.452409 Eh
Thermal correction to Gibbs Free Energy 0.370272 Eh
Sum of electronic and zero-point Energies -1111.095956 Eh
Sum of electronic and thermal Energies -1111.072254 Eh
Sum of electronic and thermal Enthalpies -1111.071310 Eh
Sum of electronic and thermal Free Energies -1111.153446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5808 -1.3633 -0.2763 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1034 -158.2361 -152.9199 0.4807 -0.3345 -0.8059

Report data Creative Commons License
This HTML file Creative Commons License