GENERAL INFO

Title: 000202832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -983.155516755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.4736 0.1727 0.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8170 -138.5903 -130.3226 -1.0261 3.3166 2.3566

JOB |

Energies

Energy Value Units
SCF Done: -983.155531930 Eh
Zero-point correction 0.435559 Eh
Thermal correction to Energy 0.457638 Eh
Thermal correction to Enthalpy 0.458582 Eh
Thermal correction to Gibbs Free Energy 0.382464 Eh
Sum of electronic and zero-point Energies -982.719973 Eh
Sum of electronic and thermal Energies -982.697894 Eh
Sum of electronic and thermal Enthalpies -982.696950 Eh
Sum of electronic and thermal Free Energies -982.773068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.4700 -0.1820 0.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6867 -138.6645 -130.3596 0.9845 3.7280 -2.2211

Report data Creative Commons License
This HTML file Creative Commons License