GENERAL INFO

Title: 000046763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1095.76740331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3493 -0.8268 0.3654 18.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1903 -122.9581 -131.0043 6.8017 -8.0938 -6.9617

JOB |

Energies

Energy Value Units
SCF Done: -1095.76730372 Eh
Zero-point correction 0.447861 Eh
Thermal correction to Energy 0.472486 Eh
Thermal correction to Enthalpy 0.473430 Eh
Thermal correction to Gibbs Free Energy 0.392148 Eh
Sum of electronic and zero-point Energies -1095.319443 Eh
Sum of electronic and thermal Energies -1095.294817 Eh
Sum of electronic and thermal Enthalpies -1095.293873 Eh
Sum of electronic and thermal Free Energies -1095.375156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9019 -1.8250 -0.6792 17.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0278 -118.5621 -134.5642 11.8373 -2.1699 -3.3422

Report data Creative Commons License
This HTML file Creative Commons License