GENERAL INFO

Title: 000045400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 1
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: -961.089387065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8381 1.8408 -0.8394 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9909 -130.8346 -130.3947 -3.2419 -1.8619 -0.5970

JOB |

Energies

Energy Value Units
SCF Done: -961.089289794 Eh
Zero-point correction 0.415841 Eh
Thermal correction to Energy 0.437928 Eh
Thermal correction to Enthalpy 0.438872 Eh
Thermal correction to Gibbs Free Energy 0.359435 Eh
Sum of electronic and zero-point Energies -960.673449 Eh
Sum of electronic and thermal Energies -960.651362 Eh
Sum of electronic and thermal Enthalpies -960.650418 Eh
Sum of electronic and thermal Free Energies -960.729855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6669 1.8739 -0.9155 2.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7973 -131.5347 -130.2581 -3.1433 -1.6687 -0.6504

Report data Creative Commons License
This HTML file Creative Commons License