GENERAL INFO

Title: 000161860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101489
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: -802.237567426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7075 4.2828 2.0285 6.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3318 -110.1169 -98.0509 -7.9294 -0.3812 4.4163

JOB |

Energies

Energy Value Units
SCF Done: -802.237571566 Eh
Zero-point correction 0.207107 Eh
Thermal correction to Energy 0.221094 Eh
Thermal correction to Enthalpy 0.222038 Eh
Thermal correction to Gibbs Free Energy 0.165682 Eh
Sum of electronic and zero-point Energies -802.030465 Eh
Sum of electronic and thermal Energies -802.016478 Eh
Sum of electronic and thermal Enthalpies -802.015534 Eh
Sum of electronic and thermal Free Energies -802.071889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7679 -4.6591 -0.5439 6.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7399 -102.5244 -105.4723 -7.3690 -4.5167 -7.3484

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