GENERAL INFO

Title: 000255430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156539
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: -842.911857341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5846 -0.9367 -1.0059 4.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1452 -100.6562 -111.3699 5.7982 5.6313 3.9998

JOB |

Energies

Energy Value Units
SCF Done: -842.911849570 Eh
Zero-point correction 0.269142 Eh
Thermal correction to Energy 0.287694 Eh
Thermal correction to Enthalpy 0.288638 Eh
Thermal correction to Gibbs Free Energy 0.218983 Eh
Sum of electronic and zero-point Energies -842.642707 Eh
Sum of electronic and thermal Energies -842.624156 Eh
Sum of electronic and thermal Enthalpies -842.623212 Eh
Sum of electronic and thermal Free Energies -842.692867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5598 -1.0969 -0.9558 4.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7418 -100.6027 -111.3037 4.6613 5.3217 3.8197

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