GENERAL INFO

Title: 000015215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -922.645429190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 -3.1100 -0.0032 3.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0117 -107.8192 -120.4635 0.0790 -0.0019 0.1058

JOB |

Energies

Energy Value Units
SCF Done: -922.645428671 Eh
Zero-point correction 0.347367 Eh
Thermal correction to Energy 0.369421 Eh
Thermal correction to Enthalpy 0.370365 Eh
Thermal correction to Gibbs Free Energy 0.293281 Eh
Sum of electronic and zero-point Energies -922.298062 Eh
Sum of electronic and thermal Energies -922.276007 Eh
Sum of electronic and thermal Enthalpies -922.275063 Eh
Sum of electronic and thermal Free Energies -922.352148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.1100 0.0012 3.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0118 -109.1366 -120.4638 -0.0007 0.0159 0.0088

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