GENERAL INFO

Title: 000099781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 O 7
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: -1412.01014485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8204 1.6042 -0.3522 1.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4942 -191.2197 -167.6782 -9.1744 -1.5332 -7.4539

JOB |

Energies

Energy Value Units
SCF Done: -1412.01012952 Eh
Zero-point correction 0.356044 Eh
Thermal correction to Energy 0.382646 Eh
Thermal correction to Enthalpy 0.383590 Eh
Thermal correction to Gibbs Free Energy 0.298292 Eh
Sum of electronic and zero-point Energies -1411.654085 Eh
Sum of electronic and thermal Energies -1411.627484 Eh
Sum of electronic and thermal Enthalpies -1411.626539 Eh
Sum of electronic and thermal Free Energies -1411.711838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7877 -1.5978 0.4451 1.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1829 -192.1752 -166.9264 8.0269 1.3290 -6.1074

Report data Creative Commons License
This HTML file Creative Commons License