GENERAL INFO

Title: 000284207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180140
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: -847.723970323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.7594 -0.0019 0.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5803 -104.3671 -119.1098 -0.0142 10.9320 0.0486

JOB |

Energies

Energy Value Units
SCF Done: -847.723978318 Eh
Zero-point correction 0.360817 Eh
Thermal correction to Energy 0.381312 Eh
Thermal correction to Enthalpy 0.382256 Eh
Thermal correction to Gibbs Free Energy 0.306938 Eh
Sum of electronic and zero-point Energies -847.363162 Eh
Sum of electronic and thermal Energies -847.342666 Eh
Sum of electronic and thermal Enthalpies -847.341722 Eh
Sum of electronic and thermal Free Energies -847.417040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.7593 -0.0004 0.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2510 -104.1704 -119.4395 -0.0100 10.4722 0.0042

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