GENERAL INFO

Title: 000089002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 2
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: -1036.26621870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4300 3.8052 -0.7596 5.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1066 -139.6758 -144.8636 17.3391 -5.9458 -1.8691

JOB |

Energies

Energy Value Units
SCF Done: -1036.26622406 Eh
Zero-point correction 0.422750 Eh
Thermal correction to Energy 0.444712 Eh
Thermal correction to Enthalpy 0.445656 Eh
Thermal correction to Gibbs Free Energy 0.371474 Eh
Sum of electronic and zero-point Energies -1035.843474 Eh
Sum of electronic and thermal Energies -1035.821512 Eh
Sum of electronic and thermal Enthalpies -1035.820568 Eh
Sum of electronic and thermal Free Energies -1035.894750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9196 3.3561 0.4471 5.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7398 -134.4573 -145.5868 -19.3087 -2.6545 0.5908

Report data Creative Commons License
This HTML file Creative Commons License