GENERAL INFO

Title: 000006707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -802.242267169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1674 -1.1510 -1.8377 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9070 -105.2731 -105.6002 8.7930 -1.9039 6.6241

JOB |

Energies

Energy Value Units
SCF Done: -802.242271685 Eh
Zero-point correction 0.207662 Eh
Thermal correction to Energy 0.221713 Eh
Thermal correction to Enthalpy 0.222657 Eh
Thermal correction to Gibbs Free Energy 0.166873 Eh
Sum of electronic and zero-point Energies -802.034610 Eh
Sum of electronic and thermal Energies -802.020558 Eh
Sum of electronic and thermal Enthalpies -802.019614 Eh
Sum of electronic and thermal Free Energies -802.075399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1906 -1.2254 1.7865 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1237 -104.6483 -106.1453 -9.1864 -2.5449 -6.3023

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