GENERAL INFO

Title: 000073254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.363932110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1787 0.2640 -0.1972 4.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4138 -112.2177 -111.1233 -1.7647 -9.2317 3.7928

JOB |

Energies

Energy Value Units
SCF Done: -809.363901241 Eh
Zero-point correction 0.338947 Eh
Thermal correction to Energy 0.357203 Eh
Thermal correction to Enthalpy 0.358147 Eh
Thermal correction to Gibbs Free Energy 0.294096 Eh
Sum of electronic and zero-point Energies -809.024954 Eh
Sum of electronic and thermal Energies -809.006699 Eh
Sum of electronic and thermal Enthalpies -809.005754 Eh
Sum of electronic and thermal Free Energies -809.069806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1657 -0.2296 -0.4066 4.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5991 -113.3411 -108.9891 0.1977 7.9026 -3.5919

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