GENERAL INFO

Title: 000095506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -842.875441695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8507 1.0332 -3.5161 3.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9868 -106.8545 -107.3130 -4.2542 5.8181 0.4458

JOB |

Energies

Energy Value Units
SCF Done: -842.875429108 Eh
Zero-point correction 0.268428 Eh
Thermal correction to Energy 0.285677 Eh
Thermal correction to Enthalpy 0.286621 Eh
Thermal correction to Gibbs Free Energy 0.221449 Eh
Sum of electronic and zero-point Energies -842.607001 Eh
Sum of electronic and thermal Energies -842.589752 Eh
Sum of electronic and thermal Enthalpies -842.588808 Eh
Sum of electronic and thermal Free Energies -842.653980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2190 -3.4152 1.0014 3.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8474 -106.8347 -105.8493 7.7531 -2.5177 -1.7133

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