GENERAL INFO

Title: 000025522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17559
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: -1035.05556897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9812 -4.4401 -2.1819 5.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9392 -139.5517 -150.4177 -14.9813 -6.9287 -1.8841

JOB |

Energies

Energy Value Units
SCF Done: -1035.05563778 Eh
Zero-point correction 0.400389 Eh
Thermal correction to Energy 0.421555 Eh
Thermal correction to Enthalpy 0.422499 Eh
Thermal correction to Gibbs Free Energy 0.349444 Eh
Sum of electronic and zero-point Energies -1034.655249 Eh
Sum of electronic and thermal Energies -1034.634083 Eh
Sum of electronic and thermal Enthalpies -1034.633139 Eh
Sum of electronic and thermal Free Energies -1034.706194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0723 4.7975 1.0440 5.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9579 -140.6550 -148.8755 16.9368 2.2057 -4.6933

Report data Creative Commons License
This HTML file Creative Commons License