GENERAL INFO

Title: 000089233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58230
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: -768.963843094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3043 -1.2495 2.6276 2.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0188 -96.6690 -97.0316 -3.3455 1.1835 -8.2024

JOB |

Energies

Energy Value Units
SCF Done: -768.963784709 Eh
Zero-point correction 0.290183 Eh
Thermal correction to Energy 0.306946 Eh
Thermal correction to Enthalpy 0.307890 Eh
Thermal correction to Gibbs Free Energy 0.244491 Eh
Sum of electronic and zero-point Energies -768.673601 Eh
Sum of electronic and thermal Energies -768.656839 Eh
Sum of electronic and thermal Enthalpies -768.655895 Eh
Sum of electronic and thermal Free Energies -768.719294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2013 1.6624 -2.3983 2.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5912 -94.6303 -99.6263 3.4702 -0.7053 -7.5473

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