GENERAL INFO

Title: 000290149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182813
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: -919.021927303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5929 3.7655 -0.9329 6.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3932 -118.0102 -116.9511 -27.1692 7.9886 -1.0287

JOB |

Energies

Energy Value Units
SCF Done: -919.021935401 Eh
Zero-point correction 0.283036 Eh
Thermal correction to Energy 0.301404 Eh
Thermal correction to Enthalpy 0.302348 Eh
Thermal correction to Gibbs Free Energy 0.235813 Eh
Sum of electronic and zero-point Energies -918.738899 Eh
Sum of electronic and thermal Energies -918.720532 Eh
Sum of electronic and thermal Enthalpies -918.719587 Eh
Sum of electronic and thermal Free Energies -918.786122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5450 -3.8019 1.0166 6.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5106 -118.9544 -117.0602 27.1201 -8.0405 -0.6799

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