GENERAL INFO

Title: 000226922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O4
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: -850.057409433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7530 1.2491 -1.0707 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0667 -99.0985 -113.4992 6.8971 10.4034 -3.0086

JOB |

Energies

Energy Value Units
SCF Done: -850.057294295 Eh
Zero-point correction 0.401513 Eh
Thermal correction to Energy 0.424101 Eh
Thermal correction to Enthalpy 0.425045 Eh
Thermal correction to Gibbs Free Energy 0.345918 Eh
Sum of electronic and zero-point Energies -849.655781 Eh
Sum of electronic and thermal Energies -849.633194 Eh
Sum of electronic and thermal Enthalpies -849.632249 Eh
Sum of electronic and thermal Free Energies -849.711377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4332 -1.6930 -1.2227 3.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0746 -97.0011 -114.6056 4.8395 -10.5261 1.6557

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