GENERAL INFO

Title: 000278433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O4
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: -888.154250736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0976 -2.2493 -0.3947 2.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6054 -116.1637 -117.2076 4.6653 1.5305 -0.8562

JOB |

Energies

Energy Value Units
SCF Done: -888.154244989 Eh
Zero-point correction 0.406788 Eh
Thermal correction to Energy 0.431334 Eh
Thermal correction to Enthalpy 0.432278 Eh
Thermal correction to Gibbs Free Energy 0.350725 Eh
Sum of electronic and zero-point Energies -887.747457 Eh
Sum of electronic and thermal Energies -887.722911 Eh
Sum of electronic and thermal Enthalpies -887.721967 Eh
Sum of electronic and thermal Free Energies -887.803520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9997 2.0207 0.3783 2.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3258 -110.7986 -116.2042 -6.4285 -3.1148 1.5199

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