GENERAL INFO

Title: 000003280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 4
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: -1285.89170763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1538 -0.8140 -0.0029 4.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6147 -157.2767 -158.9523 -9.1530 -10.6296 9.2266

JOB |

Energies

Energy Value Units
SCF Done: -1285.89164080 Eh
Zero-point correction 0.476892 Eh
Thermal correction to Energy 0.506659 Eh
Thermal correction to Enthalpy 0.507604 Eh
Thermal correction to Gibbs Free Energy 0.412186 Eh
Sum of electronic and zero-point Energies -1285.414749 Eh
Sum of electronic and thermal Energies -1285.384981 Eh
Sum of electronic and thermal Enthalpies -1285.384037 Eh
Sum of electronic and thermal Free Energies -1285.479455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1587 0.6895 0.3764 4.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3637 -149.0020 -167.4606 -12.9773 2.0828 -1.5230

Report data Creative Commons License
This HTML file Creative Commons License