GENERAL INFO

Title: 000154365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 3
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: -767.758984569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0271 -1.6048 0.2025 4.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7920 -87.5056 -102.8383 9.8329 -5.2129 -3.9662

JOB |

Energies

Energy Value Units
SCF Done: -767.759002726 Eh
Zero-point correction 0.264118 Eh
Thermal correction to Energy 0.281804 Eh
Thermal correction to Enthalpy 0.282749 Eh
Thermal correction to Gibbs Free Energy 0.216860 Eh
Sum of electronic and zero-point Energies -767.494885 Eh
Sum of electronic and thermal Energies -767.477198 Eh
Sum of electronic and thermal Enthalpies -767.476254 Eh
Sum of electronic and thermal Free Energies -767.542143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0322 1.6015 0.1128 4.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0883 -87.0194 -103.2110 10.3115 4.7207 3.1773

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