GENERAL INFO

Title: 000141056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73660
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: -765.284068087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.9099 -0.0015 1.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6551 -111.2432 -84.5814 0.0036 3.1203 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -765.284067494 Eh
Zero-point correction 0.223073 Eh
Thermal correction to Energy 0.236974 Eh
Thermal correction to Enthalpy 0.237918 Eh
Thermal correction to Gibbs Free Energy 0.179378 Eh
Sum of electronic and zero-point Energies -765.060994 Eh
Sum of electronic and thermal Energies -765.047094 Eh
Sum of electronic and thermal Enthalpies -765.046150 Eh
Sum of electronic and thermal Free Energies -765.104689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0015 -1.9098 1.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3961 -84.8403 -111.2110 -2.6157 -0.0005 0.0154

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