GENERAL INFO

Title: 000024476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -766.565898642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2372 -1.8179 2.3990 3.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1930 -95.1219 -103.8039 -18.2367 -4.3022 4.5274

JOB |

Energies

Energy Value Units
SCF Done: -766.565910726 Eh
Zero-point correction 0.245340 Eh
Thermal correction to Energy 0.260923 Eh
Thermal correction to Enthalpy 0.261867 Eh
Thermal correction to Gibbs Free Energy 0.201717 Eh
Sum of electronic and zero-point Energies -766.320571 Eh
Sum of electronic and thermal Energies -766.304988 Eh
Sum of electronic and thermal Enthalpies -766.304044 Eh
Sum of electronic and thermal Free Energies -766.364193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 1.8006 2.4261 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1411 -93.5122 -104.1722 -17.5993 3.7030 -5.5349

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