GENERAL INFO

Title: 000065736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -764.199853988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 -1.1143 1.7463 2.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3977 -84.3138 -105.5320 0.0229 0.0342 -3.6503

JOB |

Energies

Energy Value Units
SCF Done: -764.199848310 Eh
Zero-point correction 0.202263 Eh
Thermal correction to Energy 0.214517 Eh
Thermal correction to Enthalpy 0.215462 Eh
Thermal correction to Gibbs Free Energy 0.163162 Eh
Sum of electronic and zero-point Energies -763.997586 Eh
Sum of electronic and thermal Energies -763.985331 Eh
Sum of electronic and thermal Enthalpies -763.984387 Eh
Sum of electronic and thermal Free Energies -764.036686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 1.1352 -1.7328 2.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3978 -84.3717 -105.5401 -0.0216 -0.0377 -3.3105

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