GENERAL INFO

Title: 000292557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O3
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: -1263.59982565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9017 1.8190 1.8970 2.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0039 -154.6930 -160.9436 -3.6360 4.6824 -7.8645

JOB |

Energies

Energy Value Units
SCF Done: -1263.59972797 Eh
Zero-point correction 0.446158 Eh
Thermal correction to Energy 0.473839 Eh
Thermal correction to Enthalpy 0.474784 Eh
Thermal correction to Gibbs Free Energy 0.385694 Eh
Sum of electronic and zero-point Energies -1263.153570 Eh
Sum of electronic and thermal Energies -1263.125889 Eh
Sum of electronic and thermal Enthalpies -1263.124944 Eh
Sum of electronic and thermal Free Energies -1263.214034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7936 0.1958 2.1137 2.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6689 -168.6306 -161.4579 7.4016 6.4889 5.6142

Report data Creative Commons License
This HTML file Creative Commons License