GENERAL INFO

Title: 000058053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1154.28457583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5190 0.5633 1.4127 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1868 -149.1158 -153.8935 0.2164 -3.8539 1.7973

JOB |

Energies

Energy Value Units
SCF Done: -1154.28444867 Eh
Zero-point correction 0.517553 Eh
Thermal correction to Energy 0.546058 Eh
Thermal correction to Enthalpy 0.547002 Eh
Thermal correction to Gibbs Free Energy 0.455591 Eh
Sum of electronic and zero-point Energies -1153.766896 Eh
Sum of electronic and thermal Energies -1153.738390 Eh
Sum of electronic and thermal Enthalpies -1153.737446 Eh
Sum of electronic and thermal Free Energies -1153.828858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5288 0.5175 -1.4271 1.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6691 -149.0222 -153.6634 -0.7885 -4.1053 -1.3501

Report data Creative Commons License
This HTML file Creative Commons License