GENERAL INFO

Title: 000215217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127516
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: -922.630040558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6763 -1.3310 -1.2546 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4160 -109.0581 -126.9805 1.7271 -2.1404 2.9999

JOB |

Energies

Energy Value Units
SCF Done: -922.629896019 Eh
Zero-point correction 0.345807 Eh
Thermal correction to Energy 0.367365 Eh
Thermal correction to Enthalpy 0.368309 Eh
Thermal correction to Gibbs Free Energy 0.295101 Eh
Sum of electronic and zero-point Energies -922.284089 Eh
Sum of electronic and thermal Energies -922.262531 Eh
Sum of electronic and thermal Enthalpies -922.261587 Eh
Sum of electronic and thermal Free Energies -922.334795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 1.5320 -1.0455 1.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1778 -108.3013 -127.4768 1.6975 1.4251 -0.1483

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