GENERAL INFO

Title: 000131580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 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: -1339.96266264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0035 1.8831 -2.1413 3.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7991 -185.2930 -160.5099 4.1550 -4.6866 -12.4477

JOB |

Energies

Energy Value Units
SCF Done: -1339.96261345 Eh
Zero-point correction 0.474936 Eh
Thermal correction to Energy 0.502934 Eh
Thermal correction to Enthalpy 0.503878 Eh
Thermal correction to Gibbs Free Energy 0.413427 Eh
Sum of electronic and zero-point Energies -1339.487677 Eh
Sum of electronic and thermal Energies -1339.459680 Eh
Sum of electronic and thermal Enthalpies -1339.458735 Eh
Sum of electronic and thermal Free Energies -1339.549186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4537 -2.4099 -1.7679 3.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2404 -179.9894 -168.2847 4.7914 5.7056 15.2234

Report data Creative Commons License
This HTML file Creative Commons License