GENERAL INFO

Title: 000107380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85075
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: -841.709026232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3298 -2.8795 -1.3224 4.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3956 -92.7638 -101.1060 -5.9159 6.7347 -3.3243

JOB |

Energies

Energy Value Units
SCF Done: -841.708961184 Eh
Zero-point correction 0.248259 Eh
Thermal correction to Energy 0.264889 Eh
Thermal correction to Enthalpy 0.265833 Eh
Thermal correction to Gibbs Free Energy 0.202500 Eh
Sum of electronic and zero-point Energies -841.460702 Eh
Sum of electronic and thermal Energies -841.444072 Eh
Sum of electronic and thermal Enthalpies -841.443128 Eh
Sum of electronic and thermal Free Energies -841.506461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1913 -2.8809 1.6257 4.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1312 -92.3523 -100.0775 5.4527 5.5257 3.5482

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