GENERAL INFO

Title: 000293120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190830
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: -922.643464801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0811 0.0278 0.0010 2.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6027 -108.2806 -127.8009 0.0832 0.0021 2.2026

JOB |

Energies

Energy Value Units
SCF Done: -922.643472920 Eh
Zero-point correction 0.354029 Eh
Thermal correction to Energy 0.372681 Eh
Thermal correction to Enthalpy 0.373625 Eh
Thermal correction to Gibbs Free Energy 0.306214 Eh
Sum of electronic and zero-point Energies -922.289444 Eh
Sum of electronic and thermal Energies -922.270792 Eh
Sum of electronic and thermal Enthalpies -922.269848 Eh
Sum of electronic and thermal Free Energies -922.337259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0280 -2.0815 0.0000 2.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1321 -114.4827 -127.9487 0.0816 -1.3891 0.0028

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