GENERAL INFO

Title: 000278201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -847.653399912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8596 3.4114 -1.5445 4.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6187 -113.5129 -109.0752 7.2171 -7.1796 8.6884

JOB |

Energies

Energy Value Units
SCF Done: -847.653415556 Eh
Zero-point correction 0.361652 Eh
Thermal correction to Energy 0.380875 Eh
Thermal correction to Enthalpy 0.381819 Eh
Thermal correction to Gibbs Free Energy 0.316293 Eh
Sum of electronic and zero-point Energies -847.291764 Eh
Sum of electronic and thermal Energies -847.272540 Eh
Sum of electronic and thermal Enthalpies -847.271596 Eh
Sum of electronic and thermal Free Energies -847.337123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6776 3.5186 -1.5122 4.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0380 -114.4214 -108.9415 6.9508 -6.6845 8.9918

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