GENERAL INFO

Title: 000280276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176727
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: -919.009059308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0653 -0.9228 1.2688 1.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9653 -116.9512 -113.7007 1.2123 0.4011 0.4806

JOB |

Energies

Energy Value Units
SCF Done: -919.009054669 Eh
Zero-point correction 0.282218 Eh
Thermal correction to Energy 0.301212 Eh
Thermal correction to Enthalpy 0.302156 Eh
Thermal correction to Gibbs Free Energy 0.231102 Eh
Sum of electronic and zero-point Energies -918.726837 Eh
Sum of electronic and thermal Energies -918.707843 Eh
Sum of electronic and thermal Enthalpies -918.706899 Eh
Sum of electronic and thermal Free Energies -918.777953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 -1.3093 0.8673 1.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0994 -116.8409 -113.9394 1.8819 0.7140 -0.5312

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