GENERAL INFO

Title: 000074341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42251
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: -691.403263513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1422 -0.8040 0.0155 0.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7415 -77.7243 -100.0237 13.4793 -1.4178 -3.6738

JOB |

Energies

Energy Value Units
SCF Done: -691.403253673 Eh
Zero-point correction 0.240838 Eh
Thermal correction to Energy 0.254529 Eh
Thermal correction to Enthalpy 0.255473 Eh
Thermal correction to Gibbs Free Energy 0.198580 Eh
Sum of electronic and zero-point Energies -691.162416 Eh
Sum of electronic and thermal Energies -691.148724 Eh
Sum of electronic and thermal Enthalpies -691.147780 Eh
Sum of electronic and thermal Free Energies -691.204673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1297 -0.8011 0.0890 0.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2391 -77.6296 -100.5616 -13.5240 0.9943 0.1673

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