GENERAL INFO

Title: 000179529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110050
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: -843.858726112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3544 2.0493 1.6030 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7502 -103.5977 -109.2296 5.1967 4.7306 -0.2514

JOB |

Energies

Energy Value Units
SCF Done: -843.858691806 Eh
Zero-point correction 0.278357 Eh
Thermal correction to Energy 0.295216 Eh
Thermal correction to Enthalpy 0.296160 Eh
Thermal correction to Gibbs Free Energy 0.230755 Eh
Sum of electronic and zero-point Energies -843.580334 Eh
Sum of electronic and thermal Energies -843.563476 Eh
Sum of electronic and thermal Enthalpies -843.562531 Eh
Sum of electronic and thermal Free Energies -843.627937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0050 1.1770 -1.7875 2.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4601 -105.3198 -110.0235 -1.1651 3.9842 0.9484

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