GENERAL INFO

Title: 000249562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.159532613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5357 1.9423 2.1639 2.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3515 -92.6889 -108.3888 -1.7499 -4.3870 2.0876

JOB |

Energies

Energy Value Units
SCF Done: -770.159504974 Eh
Zero-point correction 0.308143 Eh
Thermal correction to Energy 0.327657 Eh
Thermal correction to Enthalpy 0.328601 Eh
Thermal correction to Gibbs Free Energy 0.259024 Eh
Sum of electronic and zero-point Energies -769.851362 Eh
Sum of electronic and thermal Energies -769.831848 Eh
Sum of electronic and thermal Enthalpies -769.830904 Eh
Sum of electronic and thermal Free Energies -769.900481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2425 2.0706 2.0968 2.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9051 -91.4664 -109.1032 -2.5574 -2.9132 2.2887

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