GENERAL INFO

Title: 000090573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 4
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: -847.699376922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 -0.0847 0.0059 1.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9358 -122.2456 -108.7467 2.1247 0.0388 -0.2661

JOB |

Energies

Energy Value Units
SCF Done: -847.699377011 Eh
Zero-point correction 0.357566 Eh
Thermal correction to Energy 0.379688 Eh
Thermal correction to Enthalpy 0.380632 Eh
Thermal correction to Gibbs Free Energy 0.301399 Eh
Sum of electronic and zero-point Energies -847.341811 Eh
Sum of electronic and thermal Energies -847.319689 Eh
Sum of electronic and thermal Enthalpies -847.318745 Eh
Sum of electronic and thermal Free Energies -847.397978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7438 0.0830 0.0009 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7198 -122.2486 -108.7413 2.1782 0.0115 -0.0012

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