GENERAL INFO

Title: 000282226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191425
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: -766.568654339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9505 4.7866 -0.2770 4.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3495 -100.3133 -100.3899 -8.7078 0.6074 -0.5832

JOB |

Energies

Energy Value Units
SCF Done: -766.568649801 Eh
Zero-point correction 0.247147 Eh
Thermal correction to Energy 0.260897 Eh
Thermal correction to Enthalpy 0.261841 Eh
Thermal correction to Gibbs Free Energy 0.207083 Eh
Sum of electronic and zero-point Energies -766.321503 Eh
Sum of electronic and thermal Energies -766.307753 Eh
Sum of electronic and thermal Enthalpies -766.306809 Eh
Sum of electronic and thermal Free Energies -766.361567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1121 4.7595 0.0521 4.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7533 -101.2184 -100.4605 -8.3642 -0.0642 -0.1697

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