GENERAL INFO

Title: 000096470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64287
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: -691.430242560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4208 1.1744 0.0004 1.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9364 -106.2235 -95.9879 -8.4960 0.0141 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -691.430238643 Eh
Zero-point correction 0.240370 Eh
Thermal correction to Energy 0.254807 Eh
Thermal correction to Enthalpy 0.255751 Eh
Thermal correction to Gibbs Free Energy 0.199677 Eh
Sum of electronic and zero-point Energies -691.189869 Eh
Sum of electronic and thermal Energies -691.175431 Eh
Sum of electronic and thermal Enthalpies -691.174487 Eh
Sum of electronic and thermal Free Energies -691.230562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4143 -1.1767 0.0005 1.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9118 -106.1625 -95.9878 -8.8282 0.0003 -0.0017

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