GENERAL INFO

Title: 000154333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -765.296206611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6257 -0.2194 -3.5216 3.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9455 -89.7503 -105.3155 1.8300 10.1896 3.9289

JOB |

Energies

Energy Value Units
SCF Done: -765.296217444 Eh
Zero-point correction 0.222238 Eh
Thermal correction to Energy 0.236221 Eh
Thermal correction to Enthalpy 0.237165 Eh
Thermal correction to Gibbs Free Energy 0.182079 Eh
Sum of electronic and zero-point Energies -765.073980 Eh
Sum of electronic and thermal Energies -765.059996 Eh
Sum of electronic and thermal Enthalpies -765.059052 Eh
Sum of electronic and thermal Free Energies -765.114139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5037 -0.2599 -3.5728 3.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9478 -89.6775 -106.4254 2.1317 9.2223 3.4924

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