GENERAL INFO

Title: 000249580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O6
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: -1112.15563609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 1.8084 0.0070 1.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4855 -114.5918 -143.3440 -0.0187 11.3877 0.0456

JOB |

Energies

Energy Value Units
SCF Done: -1112.15554333 Eh
Zero-point correction 0.381610 Eh
Thermal correction to Energy 0.408441 Eh
Thermal correction to Enthalpy 0.409386 Eh
Thermal correction to Gibbs Free Energy 0.319574 Eh
Sum of electronic and zero-point Energies -1111.773934 Eh
Sum of electronic and thermal Energies -1111.747102 Eh
Sum of electronic and thermal Enthalpies -1111.746158 Eh
Sum of electronic and thermal Free Energies -1111.835969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.8091 0.0025 1.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5822 -114.8327 -141.2480 -0.0223 -12.8392 -0.0174

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