GENERAL INFO

Title: 000290661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O4
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: -846.538106721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0776 0.0098 -0.0481 0.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1315 -104.0399 -117.7972 2.7071 6.6650 -4.5873

JOB |

Energies

Energy Value Units
SCF Done: -846.538081486 Eh
Zero-point correction 0.338508 Eh
Thermal correction to Energy 0.357097 Eh
Thermal correction to Enthalpy 0.358041 Eh
Thermal correction to Gibbs Free Energy 0.292083 Eh
Sum of electronic and zero-point Energies -846.199574 Eh
Sum of electronic and thermal Energies -846.180985 Eh
Sum of electronic and thermal Enthalpies -846.180040 Eh
Sum of electronic and thermal Free Energies -846.245998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0763 0.0106 -0.0493 0.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1801 -104.1772 -117.6276 2.9627 6.5495 -4.8587

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