GENERAL INFO

Title: 000264703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -919.053308620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4212 0.0018 -0.0017 1.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4344 -112.8699 -119.2715 -0.0172 0.0318 3.9425

JOB |

Energies

Energy Value Units
SCF Done: -919.053309479 Eh
Zero-point correction 0.282884 Eh
Thermal correction to Energy 0.301715 Eh
Thermal correction to Enthalpy 0.302660 Eh
Thermal correction to Gibbs Free Energy 0.235242 Eh
Sum of electronic and zero-point Energies -918.770425 Eh
Sum of electronic and thermal Energies -918.751594 Eh
Sum of electronic and thermal Enthalpies -918.750650 Eh
Sum of electronic and thermal Free Energies -918.818067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4212 0.0010 -0.0001 1.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7855 -112.8934 -119.2481 -0.0032 0.0023 3.9615

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