GENERAL INFO

Title: 000276373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.808044426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3985 -0.8542 -0.4592 1.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0208 -95.6336 -111.2491 -0.1562 9.8693 -3.8103

JOB |

Energies

Energy Value Units
SCF Done: -842.808035668 Eh
Zero-point correction 0.273429 Eh
Thermal correction to Energy 0.287965 Eh
Thermal correction to Enthalpy 0.288909 Eh
Thermal correction to Gibbs Free Energy 0.231468 Eh
Sum of electronic and zero-point Energies -842.534606 Eh
Sum of electronic and thermal Energies -842.520071 Eh
Sum of electronic and thermal Enthalpies -842.519127 Eh
Sum of electronic and thermal Free Energies -842.576568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4105 -0.8572 -0.4431 1.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2565 -95.7812 -112.0222 -0.2469 8.5970 -3.7505

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