GENERAL INFO

Title: 000160400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102146
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: -768.929071961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8499 0.8320 -1.4240 7.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1583 -115.6291 -91.7068 -0.1037 6.4232 -6.2647

JOB |

Energies

Energy Value Units
SCF Done: -768.929035448 Eh
Zero-point correction 0.287929 Eh
Thermal correction to Energy 0.304754 Eh
Thermal correction to Enthalpy 0.305698 Eh
Thermal correction to Gibbs Free Energy 0.243588 Eh
Sum of electronic and zero-point Energies -768.641106 Eh
Sum of electronic and thermal Energies -768.624282 Eh
Sum of electronic and thermal Enthalpies -768.623338 Eh
Sum of electronic and thermal Free Energies -768.685447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8820 -0.5133 1.4205 7.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5029 -116.5769 -90.6772 -0.1210 -6.1554 -4.2719

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