GENERAL INFO

Title: 000180060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 4
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: -919.016378038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9923 3.2362 0.2248 5.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8340 -101.8260 -118.9781 -6.7949 -0.7436 -0.9233

JOB |

Energies

Energy Value Units
SCF Done: -919.016390612 Eh
Zero-point correction 0.281721 Eh
Thermal correction to Energy 0.299704 Eh
Thermal correction to Enthalpy 0.300648 Eh
Thermal correction to Gibbs Free Energy 0.235983 Eh
Sum of electronic and zero-point Energies -918.734670 Eh
Sum of electronic and thermal Energies -918.716687 Eh
Sum of electronic and thermal Enthalpies -918.715743 Eh
Sum of electronic and thermal Free Energies -918.780407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2220 -2.9385 0.0008 5.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0965 -100.1431 -118.9080 -5.1222 -0.0269 -0.0195

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