GENERAL INFO

Title: 000282227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191419
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: -766.572309167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0277 2.7561 -1.2718 3.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9186 -101.0765 -100.5632 3.8600 4.5283 1.2401

JOB |

Energies

Energy Value Units
SCF Done: -766.572296640 Eh
Zero-point correction 0.247360 Eh
Thermal correction to Energy 0.261767 Eh
Thermal correction to Enthalpy 0.262711 Eh
Thermal correction to Gibbs Free Energy 0.206032 Eh
Sum of electronic and zero-point Energies -766.324937 Eh
Sum of electronic and thermal Energies -766.310530 Eh
Sum of electronic and thermal Enthalpies -766.309586 Eh
Sum of electronic and thermal Free Energies -766.366264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0797 2.7303 1.2844 3.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3630 -101.1534 -100.6161 -4.0252 4.2650 -1.1197

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