GENERAL INFO

Title: 000113455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87593
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: -843.883280929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2511 0.4117 0.1889 1.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1229 -106.1137 -108.9025 6.5950 -7.6198 4.2342

JOB |

Energies

Energy Value Units
SCF Done: -843.883291055 Eh
Zero-point correction 0.277929 Eh
Thermal correction to Energy 0.294455 Eh
Thermal correction to Enthalpy 0.295399 Eh
Thermal correction to Gibbs Free Energy 0.232907 Eh
Sum of electronic and zero-point Energies -843.605362 Eh
Sum of electronic and thermal Energies -843.588836 Eh
Sum of electronic and thermal Enthalpies -843.587892 Eh
Sum of electronic and thermal Free Energies -843.650384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2629 -0.3683 0.1986 1.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0578 -106.2476 -109.6630 6.0353 7.6123 -4.5405

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