GENERAL INFO

Title: 000166693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 4
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: -926.203559088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7289 0.7650 1.3296 1.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4316 -119.6004 -126.1010 8.6087 0.5221 0.3995

JOB |

Energies

Energy Value Units
SCF Done: -926.203591855 Eh
Zero-point correction 0.413533 Eh
Thermal correction to Energy 0.437674 Eh
Thermal correction to Enthalpy 0.438618 Eh
Thermal correction to Gibbs Free Energy 0.355283 Eh
Sum of electronic and zero-point Energies -925.790059 Eh
Sum of electronic and thermal Energies -925.765918 Eh
Sum of electronic and thermal Enthalpies -925.764974 Eh
Sum of electronic and thermal Free Energies -925.848308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6953 -0.8484 1.2968 1.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4940 -120.8189 -126.1302 8.8188 -0.5687 -0.2522

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