GENERAL INFO

Title: 000132794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1035.04111337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9896 3.1957 -0.6516 3.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8337 -135.2391 -145.4735 13.6575 6.6015 -3.7007

JOB |

Energies

Energy Value Units
SCF Done: -1035.04109360 Eh
Zero-point correction 0.399045 Eh
Thermal correction to Energy 0.420726 Eh
Thermal correction to Enthalpy 0.421670 Eh
Thermal correction to Gibbs Free Energy 0.347686 Eh
Sum of electronic and zero-point Energies -1034.642048 Eh
Sum of electronic and thermal Energies -1034.620368 Eh
Sum of electronic and thermal Enthalpies -1034.619424 Eh
Sum of electronic and thermal Free Energies -1034.693407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0272 -3.1990 0.5036 3.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5636 -135.5543 -145.4781 -13.5537 -7.2519 -3.1422

Report data Creative Commons License
This HTML file Creative Commons License