GENERAL INFO

Title: 000013077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10292
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: -691.461348160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6694 -0.8914 -0.4543 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7160 -86.0291 -97.2695 1.1004 2.3111 0.4370

JOB |

Energies

Energy Value Units
SCF Done: -691.461300387 Eh
Zero-point correction 0.242933 Eh
Thermal correction to Energy 0.256760 Eh
Thermal correction to Enthalpy 0.257704 Eh
Thermal correction to Gibbs Free Energy 0.201039 Eh
Sum of electronic and zero-point Energies -691.218368 Eh
Sum of electronic and thermal Energies -691.204541 Eh
Sum of electronic and thermal Enthalpies -691.203596 Eh
Sum of electronic and thermal Free Energies -691.260262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6146 -0.9813 0.4668 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1272 -86.1449 -97.2987 -0.9240 2.2804 -0.3137

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