GENERAL INFO

Title: 000241756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O4
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: -923.776374602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3037 -0.1668 2.3010 2.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0172 -114.0710 -121.1145 -3.4643 8.1263 1.9790

JOB |

Energies

Energy Value Units
SCF Done: -923.776291473 Eh
Zero-point correction 0.369954 Eh
Thermal correction to Energy 0.391377 Eh
Thermal correction to Enthalpy 0.392321 Eh
Thermal correction to Gibbs Free Energy 0.319043 Eh
Sum of electronic and zero-point Energies -923.406338 Eh
Sum of electronic and thermal Energies -923.384914 Eh
Sum of electronic and thermal Enthalpies -923.383970 Eh
Sum of electronic and thermal Free Energies -923.457248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4784 -0.2174 2.2672 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3437 -114.7148 -122.4357 -4.1549 8.0010 2.9418

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