GENERAL INFO

Title: 000039524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26231
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: -768.915218872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 -0.4535 -1.1535 1.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1659 -98.8620 -106.9216 5.8802 5.4513 3.2959

JOB |

Energies

Energy Value Units
SCF Done: -768.915219033 Eh
Zero-point correction 0.286805 Eh
Thermal correction to Energy 0.304276 Eh
Thermal correction to Enthalpy 0.305220 Eh
Thermal correction to Gibbs Free Energy 0.240945 Eh
Sum of electronic and zero-point Energies -768.628414 Eh
Sum of electronic and thermal Energies -768.610944 Eh
Sum of electronic and thermal Enthalpies -768.609999 Eh
Sum of electronic and thermal Free Energies -768.674274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9312 1.0167 -0.6909 1.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1943 -98.5902 -107.3719 7.5380 -1.1416 2.6115

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