GENERAL INFO

Title: 000022395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 3
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: -766.575004155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7611 -3.0096 0.0670 3.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6075 -96.8934 -103.1938 -6.9589 -0.6548 1.7759

JOB |

Energies

Energy Value Units
SCF Done: -766.575001197 Eh
Zero-point correction 0.245065 Eh
Thermal correction to Energy 0.260742 Eh
Thermal correction to Enthalpy 0.261686 Eh
Thermal correction to Gibbs Free Energy 0.199678 Eh
Sum of electronic and zero-point Energies -766.329937 Eh
Sum of electronic and thermal Energies -766.314259 Eh
Sum of electronic and thermal Enthalpies -766.313315 Eh
Sum of electronic and thermal Free Energies -766.375323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7712 3.0042 0.0339 3.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4447 -96.9926 -103.1045 -6.1460 -0.2795 -1.3741

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