GENERAL INFO

Title: 000090607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65221
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: -843.883204670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5054 2.3461 -0.1504 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4251 -114.0237 -108.3321 -4.2309 0.3220 1.2297

JOB |

Energies

Energy Value Units
SCF Done: -843.883211093 Eh
Zero-point correction 0.279046 Eh
Thermal correction to Energy 0.296595 Eh
Thermal correction to Enthalpy 0.297539 Eh
Thermal correction to Gibbs Free Energy 0.229548 Eh
Sum of electronic and zero-point Energies -843.604165 Eh
Sum of electronic and thermal Energies -843.586617 Eh
Sum of electronic and thermal Enthalpies -843.585672 Eh
Sum of electronic and thermal Free Energies -843.653663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4770 2.3667 0.1016 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6255 -113.7430 -108.2942 4.6466 0.1012 -1.1639

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