GENERAL INFO

Title: 000118829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -907.032926317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9458 -0.5618 0.3903 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5948 -126.9026 -128.1871 -2.0302 -0.4304 -1.8865

JOB |

Energies

Energy Value Units
SCF Done: -907.032907791 Eh
Zero-point correction 0.420602 Eh
Thermal correction to Energy 0.443369 Eh
Thermal correction to Enthalpy 0.444313 Eh
Thermal correction to Gibbs Free Energy 0.363858 Eh
Sum of electronic and zero-point Energies -906.612306 Eh
Sum of electronic and thermal Energies -906.589539 Eh
Sum of electronic and thermal Enthalpies -906.588594 Eh
Sum of electronic and thermal Free Energies -906.669049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9472 0.5855 0.3488 2.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4808 -126.7270 -128.3297 -2.0314 0.4018 1.8786

Report data Creative Commons License
This HTML file Creative Commons License