GENERAL INFO

Title: 000134236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -839.085442420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3888 4.4938 -0.8428 5.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9775 -103.7187 -99.6778 -35.4104 -14.2511 -0.6678

JOB |

Energies

Energy Value Units
SCF Done: -839.085403916 Eh
Zero-point correction 0.195972 Eh
Thermal correction to Energy 0.214085 Eh
Thermal correction to Enthalpy 0.215030 Eh
Thermal correction to Gibbs Free Energy 0.147050 Eh
Sum of electronic and zero-point Energies -838.889432 Eh
Sum of electronic and thermal Energies -838.871318 Eh
Sum of electronic and thermal Enthalpies -838.870374 Eh
Sum of electronic and thermal Free Energies -838.938354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3685 -4.3416 1.4812 5.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8986 -103.0017 -98.9787 36.4984 9.4003 1.1297

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