GENERAL INFO

Title: 000177348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105084
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: -770.018529258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3598 2.6332 -0.2767 2.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1994 -99.9074 -101.4519 -22.8525 4.1358 -1.9558

JOB |

Energies

Energy Value Units
SCF Done: -770.018512261 Eh
Zero-point correction 0.305321 Eh
Thermal correction to Energy 0.325439 Eh
Thermal correction to Enthalpy 0.326383 Eh
Thermal correction to Gibbs Free Energy 0.251669 Eh
Sum of electronic and zero-point Energies -769.713191 Eh
Sum of electronic and thermal Energies -769.693073 Eh
Sum of electronic and thermal Enthalpies -769.692129 Eh
Sum of electronic and thermal Free Energies -769.766844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4360 -2.6074 -0.0231 2.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6236 -98.3980 -101.9896 23.9182 -0.3544 -0.6804

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