GENERAL INFO

Title: 000118769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2
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: -691.359406577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0173 -0.2551 0.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4450 -99.0224 -81.4771 3.3420 0.1255 -1.6411

JOB |

Energies

Energy Value Units
SCF Done: -691.359407346 Eh
Zero-point correction 0.236821 Eh
Thermal correction to Energy 0.252437 Eh
Thermal correction to Enthalpy 0.253381 Eh
Thermal correction to Gibbs Free Energy 0.191645 Eh
Sum of electronic and zero-point Energies -691.122587 Eh
Sum of electronic and thermal Energies -691.106971 Eh
Sum of electronic and thermal Enthalpies -691.106026 Eh
Sum of electronic and thermal Free Energies -691.167763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.2557 0.0052 0.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5139 -81.4109 -99.1020 0.0054 -3.6280 0.0144

Report data Creative Commons License
This HTML file Creative Commons License