GENERAL INFO

Title: 000081524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -843.819461438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -2.0511 -2.4125 3.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4109 -110.4504 -103.7249 7.1622 -1.5508 -4.2751

JOB |

Energies

Energy Value Units
SCF Done: -843.819420582 Eh
Zero-point correction 0.276695 Eh
Thermal correction to Energy 0.294368 Eh
Thermal correction to Enthalpy 0.295312 Eh
Thermal correction to Gibbs Free Energy 0.228886 Eh
Sum of electronic and zero-point Energies -843.542726 Eh
Sum of electronic and thermal Energies -843.525053 Eh
Sum of electronic and thermal Enthalpies -843.524108 Eh
Sum of electronic and thermal Free Energies -843.590535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1555 0.5959 3.1087 3.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3348 -105.9183 -109.2933 -5.8696 -0.8717 -5.4829

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