GENERAL INFO

Title: 000097739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62492
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: -843.883310578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2506 0.6159 -0.1412 0.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7565 -107.6634 -110.4522 11.4695 4.8526 1.8822

JOB |

Energies

Energy Value Units
SCF Done: -843.883346467 Eh
Zero-point correction 0.279203 Eh
Thermal correction to Energy 0.296662 Eh
Thermal correction to Enthalpy 0.297606 Eh
Thermal correction to Gibbs Free Energy 0.231453 Eh
Sum of electronic and zero-point Energies -843.604143 Eh
Sum of electronic and thermal Energies -843.586685 Eh
Sum of electronic and thermal Enthalpies -843.585740 Eh
Sum of electronic and thermal Free Energies -843.651894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2565 0.5348 0.3316 0.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6097 -107.0723 -111.3181 -12.2159 1.0217 -0.7126

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