GENERAL INFO

Title: 000294434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.301796709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 1.1336 0.1968 1.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3450 -122.8358 -103.5120 3.8318 -6.2372 -2.3261

JOB |

Energies

Energy Value Units
SCF Done: -845.301963730 Eh
Zero-point correction 0.313566 Eh
Thermal correction to Energy 0.333201 Eh
Thermal correction to Enthalpy 0.334145 Eh
Thermal correction to Gibbs Free Energy 0.262313 Eh
Sum of electronic and zero-point Energies -844.988398 Eh
Sum of electronic and thermal Energies -844.968763 Eh
Sum of electronic and thermal Enthalpies -844.967819 Eh
Sum of electronic and thermal Free Energies -845.039650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 -1.1500 -0.0064 1.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0709 -122.1378 -103.5441 2.4905 6.8564 -1.2403

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