GENERAL INFO

Title: 000235119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O4
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: -847.692301502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1265 -0.9419 -1.8443 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8590 -107.3659 -112.2866 -1.3238 0.9426 1.1930

JOB |

Energies

Energy Value Units
SCF Done: -847.692274485 Eh
Zero-point correction 0.357040 Eh
Thermal correction to Energy 0.379011 Eh
Thermal correction to Enthalpy 0.379955 Eh
Thermal correction to Gibbs Free Energy 0.299866 Eh
Sum of electronic and zero-point Energies -847.335235 Eh
Sum of electronic and thermal Energies -847.313263 Eh
Sum of electronic and thermal Enthalpies -847.312319 Eh
Sum of electronic and thermal Free Energies -847.392408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1360 0.8597 -1.8781 2.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8213 -107.3628 -112.2823 -1.5264 -0.9392 -1.4916

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