GENERAL INFO

Title: 000231089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3
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: -766.571940821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6345 -6.1344 0.4240 6.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9322 -113.3277 -100.7651 -4.9640 -1.8162 2.2811

JOB |

Energies

Energy Value Units
SCF Done: -766.571917832 Eh
Zero-point correction 0.245025 Eh
Thermal correction to Energy 0.260414 Eh
Thermal correction to Enthalpy 0.261358 Eh
Thermal correction to Gibbs Free Energy 0.202552 Eh
Sum of electronic and zero-point Energies -766.326893 Eh
Sum of electronic and thermal Energies -766.311504 Eh
Sum of electronic and thermal Enthalpies -766.310560 Eh
Sum of electronic and thermal Free Energies -766.369366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2793 -6.1728 0.1848 6.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5106 -114.0192 -100.5133 -2.2205 -2.5477 1.8262

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