GENERAL INFO

Title: 000054219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -768.928463144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8380 0.1475 -1.9702 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1857 -95.3595 -100.3022 -5.4040 -6.5210 -0.5338

JOB |

Energies

Energy Value Units
SCF Done: -768.928472065 Eh
Zero-point correction 0.288532 Eh
Thermal correction to Energy 0.305836 Eh
Thermal correction to Enthalpy 0.306780 Eh
Thermal correction to Gibbs Free Energy 0.239152 Eh
Sum of electronic and zero-point Energies -768.639940 Eh
Sum of electronic and thermal Energies -768.622636 Eh
Sum of electronic and thermal Enthalpies -768.621692 Eh
Sum of electronic and thermal Free Energies -768.689320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7869 -0.1939 1.9873 2.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4914 -95.4538 -100.7524 5.4246 6.7267 -0.6246

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