GENERAL INFO

Title: 000145726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79124
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: -877.392878626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4387 5.9985 -0.3270 6.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3137 -101.4505 -114.2930 -7.6516 0.7024 -0.2774

JOB |

Energies

Energy Value Units
SCF Done: -877.392878366 Eh
Zero-point correction 0.211163 Eh
Thermal correction to Energy 0.226372 Eh
Thermal correction to Enthalpy 0.227316 Eh
Thermal correction to Gibbs Free Energy 0.167844 Eh
Sum of electronic and zero-point Energies -877.181716 Eh
Sum of electronic and thermal Energies -877.166506 Eh
Sum of electronic and thermal Enthalpies -877.165562 Eh
Sum of electronic and thermal Free Energies -877.225035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4844 -5.9963 0.0098 6.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8270 -101.2304 -114.2840 -8.4192 -0.2308 -0.2502

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