GENERAL INFO

Title: 000027266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18630
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: -691.459308916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 -1.1005 0.7512 1.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2377 -92.2830 -92.8958 -1.9279 2.4220 -0.9166

JOB |

Energies

Energy Value Units
SCF Done: -691.459407522 Eh
Zero-point correction 0.241926 Eh
Thermal correction to Energy 0.256227 Eh
Thermal correction to Enthalpy 0.257171 Eh
Thermal correction to Gibbs Free Energy 0.199560 Eh
Sum of electronic and zero-point Energies -691.217482 Eh
Sum of electronic and thermal Energies -691.203180 Eh
Sum of electronic and thermal Enthalpies -691.202236 Eh
Sum of electronic and thermal Free Energies -691.259848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1485 1.1694 -0.6346 1.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3060 -92.1008 -92.8376 1.8817 -2.3843 -0.9848

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