GENERAL INFO

Title: 000024127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17840
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: -691.404237435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9653 -1.0744 0.2523 3.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9399 -86.5628 -91.3582 -11.6496 0.9913 4.7455

JOB |

Energies

Energy Value Units
SCF Done: -691.404210577 Eh
Zero-point correction 0.241224 Eh
Thermal correction to Energy 0.255721 Eh
Thermal correction to Enthalpy 0.256665 Eh
Thermal correction to Gibbs Free Energy 0.198286 Eh
Sum of electronic and zero-point Energies -691.162986 Eh
Sum of electronic and thermal Energies -691.148490 Eh
Sum of electronic and thermal Enthalpies -691.147546 Eh
Sum of electronic and thermal Free Energies -691.205924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9214 1.1885 0.2484 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7619 -95.8799 -93.3240 -1.5838 -1.2144 4.8473

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