GENERAL INFO

Title: 000249824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153039
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: -842.843146644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6850 0.9739 0.0738 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6062 -99.9947 -103.1263 6.5121 5.8883 1.0303

JOB |

Energies

Energy Value Units
SCF Done: -842.843086501 Eh
Zero-point correction 0.267335 Eh
Thermal correction to Energy 0.286565 Eh
Thermal correction to Enthalpy 0.287510 Eh
Thermal correction to Gibbs Free Energy 0.217275 Eh
Sum of electronic and zero-point Energies -842.575752 Eh
Sum of electronic and thermal Energies -842.556521 Eh
Sum of electronic and thermal Enthalpies -842.555577 Eh
Sum of electronic and thermal Free Energies -842.625811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6780 0.9784 0.1413 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2283 -99.8589 -103.4964 -7.6438 4.2255 0.1337

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