GENERAL INFO

Title: 000016484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10615
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: -691.406012870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0527 -0.0001 3.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5422 -83.3210 -99.0547 -0.0001 4.8077 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -691.406011867 Eh
Zero-point correction 0.240902 Eh
Thermal correction to Energy 0.255451 Eh
Thermal correction to Enthalpy 0.256395 Eh
Thermal correction to Gibbs Free Energy 0.198863 Eh
Sum of electronic and zero-point Energies -691.165109 Eh
Sum of electronic and thermal Energies -691.150561 Eh
Sum of electronic and thermal Enthalpies -691.149617 Eh
Sum of electronic and thermal Free Energies -691.207149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0527 0.0001 3.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4799 -83.7366 -99.1169 0.0002 4.6393 0.0000

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