GENERAL INFO

Title: 000086292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 26 O 3
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: -1420.63894545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3355 5.3693 0.5938 5.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2852 -200.9010 -188.8505 1.1366 5.2608 3.4166

JOB |

Energies

Energy Value Units
SCF Done: -1420.63893207 Eh
Zero-point correction 0.472324 Eh
Thermal correction to Energy 0.503139 Eh
Thermal correction to Enthalpy 0.504083 Eh
Thermal correction to Gibbs Free Energy 0.403862 Eh
Sum of electronic and zero-point Energies -1420.166608 Eh
Sum of electronic and thermal Energies -1420.135793 Eh
Sum of electronic and thermal Enthalpies -1420.134849 Eh
Sum of electronic and thermal Free Energies -1420.235070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4912 -5.2769 -1.0992 5.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4345 -201.9679 -188.2562 -0.0904 -5.5216 1.7003

Report data Creative Commons License
This HTML file Creative Commons License