GENERAL INFO

Title: 000256928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O4
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: -922.553478418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2426 -3.9207 2.1722 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8818 -108.2217 -124.8533 3.2933 0.5349 2.0194

JOB |

Energies

Energy Value Units
SCF Done: -922.553488752 Eh
Zero-point correction 0.349499 Eh
Thermal correction to Energy 0.370347 Eh
Thermal correction to Enthalpy 0.371291 Eh
Thermal correction to Gibbs Free Energy 0.299849 Eh
Sum of electronic and zero-point Energies -922.203989 Eh
Sum of electronic and thermal Energies -922.183142 Eh
Sum of electronic and thermal Enthalpies -922.182198 Eh
Sum of electronic and thermal Free Energies -922.253640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3230 -4.1327 1.7217 4.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7302 -108.4487 -124.4466 3.0463 0.8345 3.9394

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