GENERAL INFO

Title: 000260961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158741
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: -766.595773613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0513 1.8261 -1.4428 2.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2853 -92.1830 -108.1062 -4.1088 -7.3320 1.4188

JOB |

Energies

Energy Value Units
SCF Done: -766.595768400 Eh
Zero-point correction 0.243185 Eh
Thermal correction to Energy 0.259655 Eh
Thermal correction to Enthalpy 0.260599 Eh
Thermal correction to Gibbs Free Energy 0.198152 Eh
Sum of electronic and zero-point Energies -766.352584 Eh
Sum of electronic and thermal Energies -766.336114 Eh
Sum of electronic and thermal Enthalpies -766.335170 Eh
Sum of electronic and thermal Free Energies -766.397616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 1.9067 -1.3353 2.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2735 -92.3965 -107.6541 -3.6703 -7.6484 2.0806

Report data Creative Commons License
This HTML file Creative Commons License