GENERAL INFO

Title: 000043521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -903.432326242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4818 -0.2288 0.0147 0.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5357 -127.8384 -122.8796 5.8618 1.1968 -6.1513

JOB |

Energies

Energy Value Units
SCF Done: -903.432353100 Eh
Zero-point correction 0.357363 Eh
Thermal correction to Energy 0.375630 Eh
Thermal correction to Enthalpy 0.376575 Eh
Thermal correction to Gibbs Free Energy 0.310578 Eh
Sum of electronic and zero-point Energies -903.074990 Eh
Sum of electronic and thermal Energies -903.056723 Eh
Sum of electronic and thermal Enthalpies -903.055779 Eh
Sum of electronic and thermal Free Energies -903.121775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4555 0.2760 -0.0314 0.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8598 -127.3925 -122.0934 -6.1728 -1.3899 -5.6819

Report data Creative Commons License
This HTML file Creative Commons License