GENERAL INFO

Title: 000290489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182596
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: -923.813441817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3805 0.0272 -0.1308 0.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1746 -125.4487 -122.1077 -3.1879 -0.5254 -1.0465

JOB |

Energies

Energy Value Units
SCF Done: -923.813442726 Eh
Zero-point correction 0.369104 Eh
Thermal correction to Energy 0.392007 Eh
Thermal correction to Enthalpy 0.392951 Eh
Thermal correction to Gibbs Free Energy 0.313074 Eh
Sum of electronic and zero-point Energies -923.444339 Eh
Sum of electronic and thermal Energies -923.421435 Eh
Sum of electronic and thermal Enthalpies -923.420491 Eh
Sum of electronic and thermal Free Energies -923.500369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3804 -0.0405 -0.1270 0.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3551 -125.1757 -122.3704 -3.1233 0.8378 1.3774

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