GENERAL INFO

Title: 000144487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 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: -1305.47073445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 2.9502 -0.0406 2.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7287 -171.1394 -179.4845 -0.0262 -4.6456 -0.2843

JOB |

Energies

Energy Value Units
SCF Done: -1305.47072772 Eh
Zero-point correction 0.445316 Eh
Thermal correction to Energy 0.476760 Eh
Thermal correction to Enthalpy 0.477705 Eh
Thermal correction to Gibbs Free Energy 0.373084 Eh
Sum of electronic and zero-point Energies -1305.025412 Eh
Sum of electronic and thermal Energies -1304.993967 Eh
Sum of electronic and thermal Enthalpies -1304.993023 Eh
Sum of electronic and thermal Free Energies -1305.097644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.9504 0.0025 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5626 -173.2584 -179.6568 -0.0107 -2.9884 0.1914

Report data Creative Commons License
This HTML file Creative Commons License