GENERAL INFO

Title: 000292574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181035
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: -922.616796825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1302 -2.2761 2.1431 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8794 -122.6342 -119.4382 -4.8706 10.0583 4.9265

JOB |

Energies

Energy Value Units
SCF Done: -922.616744547 Eh
Zero-point correction 0.348221 Eh
Thermal correction to Energy 0.370106 Eh
Thermal correction to Enthalpy 0.371050 Eh
Thermal correction to Gibbs Free Energy 0.292985 Eh
Sum of electronic and zero-point Energies -922.268524 Eh
Sum of electronic and thermal Energies -922.246639 Eh
Sum of electronic and thermal Enthalpies -922.245694 Eh
Sum of electronic and thermal Free Energies -922.323760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2204 2.9803 -0.5677 4.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1920 -124.8518 -116.5826 -11.4152 -1.7086 4.8281

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