GENERAL INFO

Title: 000066102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -841.686426298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 3.4425 -0.0119 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1521 -103.4319 -103.0316 -0.0038 -1.1732 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -841.686426312 Eh
Zero-point correction 0.246452 Eh
Thermal correction to Energy 0.264399 Eh
Thermal correction to Enthalpy 0.265343 Eh
Thermal correction to Gibbs Free Energy 0.197231 Eh
Sum of electronic and zero-point Energies -841.439974 Eh
Sum of electronic and thermal Energies -841.422027 Eh
Sum of electronic and thermal Enthalpies -841.421083 Eh
Sum of electronic and thermal Free Energies -841.489196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.4424 0.0005 3.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2111 -104.5619 -102.9733 0.0022 1.4962 -0.0014

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