GENERAL INFO

Title: 000029737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22250
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: -768.931880996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1432 1.3559 -1.2178 2.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6590 -95.3421 -102.2379 1.8160 -4.4936 -3.8984

JOB |

Energies

Energy Value Units
SCF Done: -768.931887240 Eh
Zero-point correction 0.286355 Eh
Thermal correction to Energy 0.305180 Eh
Thermal correction to Enthalpy 0.306125 Eh
Thermal correction to Gibbs Free Energy 0.238745 Eh
Sum of electronic and zero-point Energies -768.645532 Eh
Sum of electronic and thermal Energies -768.626707 Eh
Sum of electronic and thermal Enthalpies -768.625763 Eh
Sum of electronic and thermal Free Energies -768.693142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6392 -1.8912 -1.2843 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3053 -95.6198 -102.5161 0.0024 4.3736 2.7578

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