GENERAL INFO

Title: 000267171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.953455164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2621 -3.3461 2.3763 4.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7092 -95.0901 -101.8918 1.1521 -3.5973 -2.1455

JOB |

Energies

Energy Value Units
SCF Done: -768.953444517 Eh
Zero-point correction 0.286978 Eh
Thermal correction to Energy 0.305301 Eh
Thermal correction to Enthalpy 0.306245 Eh
Thermal correction to Gibbs Free Energy 0.238991 Eh
Sum of electronic and zero-point Energies -768.666467 Eh
Sum of electronic and thermal Energies -768.648144 Eh
Sum of electronic and thermal Enthalpies -768.647200 Eh
Sum of electronic and thermal Free Energies -768.714453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9612 3.8149 -0.1935 4.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0127 -93.8734 -101.5056 -2.4888 3.1031 1.0551

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