GENERAL INFO

Title: 000143937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77563
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: -768.964105344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0053 -0.0260 0.2074 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7406 -101.6873 -104.9262 -11.4920 2.8557 -0.4660

JOB |

Energies

Energy Value Units
SCF Done: -768.964122622 Eh
Zero-point correction 0.288357 Eh
Thermal correction to Energy 0.306267 Eh
Thermal correction to Enthalpy 0.307211 Eh
Thermal correction to Gibbs Free Energy 0.240043 Eh
Sum of electronic and zero-point Energies -768.675766 Eh
Sum of electronic and thermal Energies -768.657856 Eh
Sum of electronic and thermal Enthalpies -768.656912 Eh
Sum of electronic and thermal Free Energies -768.724080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0088 0.1176 0.0107 5.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0255 -101.8542 -104.9554 -11.8424 -0.0762 0.0171

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