GENERAL INFO

Title: 000298917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O4
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: -1191.37768370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3280 0.3619 4.4339 5.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4816 -147.8084 -166.0082 1.5296 0.3069 5.5518

JOB |

Energies

Energy Value Units
SCF Done: -1191.37762060 Eh
Zero-point correction 0.433738 Eh
Thermal correction to Energy 0.459494 Eh
Thermal correction to Enthalpy 0.460438 Eh
Thermal correction to Gibbs Free Energy 0.379642 Eh
Sum of electronic and zero-point Energies -1190.943882 Eh
Sum of electronic and thermal Energies -1190.918127 Eh
Sum of electronic and thermal Enthalpies -1190.917183 Eh
Sum of electronic and thermal Free Energies -1190.997978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3613 -0.1764 4.4200 5.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3321 -148.0020 -166.2018 1.4055 -0.5013 -4.8371

Report data Creative Commons License
This HTML file Creative Commons License