GENERAL INFO

Title: 000176907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -878.578425620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0541 1.0419 0.9406 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6361 -115.2988 -106.9674 -20.4748 -11.9526 3.6437

JOB |

Energies

Energy Value Units
SCF Done: -878.578427505 Eh
Zero-point correction 0.233486 Eh
Thermal correction to Energy 0.249235 Eh
Thermal correction to Enthalpy 0.250179 Eh
Thermal correction to Gibbs Free Energy 0.189588 Eh
Sum of electronic and zero-point Energies -878.344941 Eh
Sum of electronic and thermal Energies -878.329193 Eh
Sum of electronic and thermal Enthalpies -878.328249 Eh
Sum of electronic and thermal Free Energies -878.388839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0505 -1.1972 0.7379 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4993 -113.8946 -108.4611 -22.1607 8.1220 -4.9122

Report data Creative Commons License
This HTML file Creative Commons License