GENERAL INFO

Title: 000129323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 N 1 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: -987.905102026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3710 -0.2668 -2.1362 2.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7056 -145.1438 -150.0689 -2.7786 -8.0777 -2.8930

JOB |

Energies

Energy Value Units
SCF Done: -987.905031791 Eh
Zero-point correction 0.525712 Eh
Thermal correction to Energy 0.549266 Eh
Thermal correction to Enthalpy 0.550210 Eh
Thermal correction to Gibbs Free Energy 0.474010 Eh
Sum of electronic and zero-point Energies -987.379319 Eh
Sum of electronic and thermal Energies -987.355766 Eh
Sum of electronic and thermal Enthalpies -987.354822 Eh
Sum of electronic and thermal Free Energies -987.431022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 0.1556 2.1681 2.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3654 -144.8781 -150.7023 2.6083 8.4331 -2.6786

Report data Creative Commons License
This HTML file Creative Commons License