GENERAL INFO

Title: 000160757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -920.186498082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7696 0.7243 0.7999 2.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5373 -122.0392 -110.1938 6.9081 18.2209 -4.9716

JOB |

Energies

Energy Value Units
SCF Done: -920.186392097 Eh
Zero-point correction 0.304192 Eh
Thermal correction to Energy 0.323674 Eh
Thermal correction to Enthalpy 0.324618 Eh
Thermal correction to Gibbs Free Energy 0.254799 Eh
Sum of electronic and zero-point Energies -919.882200 Eh
Sum of electronic and thermal Energies -919.862718 Eh
Sum of electronic and thermal Enthalpies -919.861774 Eh
Sum of electronic and thermal Free Energies -919.931593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 -0.7304 1.1170 2.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5223 -121.9370 -114.2492 5.6396 -15.8816 6.0460

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