GENERAL INFO

Title: 000201965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121484
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: -770.192329913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6686 -2.1069 0.2032 2.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2331 -104.4421 -104.0829 -5.3680 -2.5218 0.9599

JOB |

Energies

Energy Value Units
SCF Done: -770.192286025 Eh
Zero-point correction 0.310367 Eh
Thermal correction to Energy 0.329173 Eh
Thermal correction to Enthalpy 0.330117 Eh
Thermal correction to Gibbs Free Energy 0.261517 Eh
Sum of electronic and zero-point Energies -769.881919 Eh
Sum of electronic and thermal Energies -769.863113 Eh
Sum of electronic and thermal Enthalpies -769.862169 Eh
Sum of electronic and thermal Free Energies -769.930770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6515 2.6016 0.2724 2.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2141 -105.4733 -104.1855 3.2921 2.5239 -0.1601

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