GENERAL INFO

Title: 000078415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -770.146670584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1426 0.9419 -1.9198 3.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7264 -86.1226 -109.5768 7.3417 -2.1470 -3.1440

JOB |

Energies

Energy Value Units
SCF Done: -770.146668888 Eh
Zero-point correction 0.309146 Eh
Thermal correction to Energy 0.327969 Eh
Thermal correction to Enthalpy 0.328914 Eh
Thermal correction to Gibbs Free Energy 0.259096 Eh
Sum of electronic and zero-point Energies -769.837523 Eh
Sum of electronic and thermal Energies -769.818700 Eh
Sum of electronic and thermal Enthalpies -769.817755 Eh
Sum of electronic and thermal Free Energies -769.887573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1043 -1.5410 -1.5369 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9051 -86.8085 -109.1019 7.4515 -0.7056 -4.9228

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