GENERAL INFO

Title: 000182362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -877.390764146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0320 1.0516 0.1184 3.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8570 -112.3498 -114.3259 -13.2575 -1.0566 -0.0714

JOB |

Energies

Energy Value Units
SCF Done: -877.390755627 Eh
Zero-point correction 0.210837 Eh
Thermal correction to Energy 0.226073 Eh
Thermal correction to Enthalpy 0.227017 Eh
Thermal correction to Gibbs Free Energy 0.167421 Eh
Sum of electronic and zero-point Energies -877.179919 Eh
Sum of electronic and thermal Energies -877.164683 Eh
Sum of electronic and thermal Enthalpies -877.163739 Eh
Sum of electronic and thermal Free Energies -877.223335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0370 -1.0427 0.0604 3.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0072 -112.2209 -114.2952 -13.4151 -0.3825 0.3253

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