GENERAL INFO

Title: 000056632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36342
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: -843.874529814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8540 -4.1609 3.7263 6.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9266 -112.3820 -108.4717 0.6069 1.6531 -1.5985

JOB |

Energies

Energy Value Units
SCF Done: -843.874496604 Eh
Zero-point correction 0.277314 Eh
Thermal correction to Energy 0.295174 Eh
Thermal correction to Enthalpy 0.296118 Eh
Thermal correction to Gibbs Free Energy 0.230833 Eh
Sum of electronic and zero-point Energies -843.597182 Eh
Sum of electronic and thermal Energies -843.579322 Eh
Sum of electronic and thermal Enthalpies -843.578378 Eh
Sum of electronic and thermal Free Energies -843.643663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9137 -5.5409 0.1852 6.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4076 -109.9570 -111.5235 0.8603 3.3256 -2.9640

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