GENERAL INFO

Title: 000156398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95606
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: -919.008478780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1961 -4.3647 1.1437 5.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0536 -110.9966 -112.6377 12.6079 13.0266 -2.0141

JOB |

Energies

Energy Value Units
SCF Done: -919.008481068 Eh
Zero-point correction 0.283752 Eh
Thermal correction to Energy 0.301736 Eh
Thermal correction to Enthalpy 0.302680 Eh
Thermal correction to Gibbs Free Energy 0.237393 Eh
Sum of electronic and zero-point Energies -918.724729 Eh
Sum of electronic and thermal Energies -918.706746 Eh
Sum of electronic and thermal Enthalpies -918.705801 Eh
Sum of electronic and thermal Free Energies -918.771088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2009 4.4060 -0.9557 5.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5771 -111.1730 -113.2545 -12.2808 -13.3575 -2.0444

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