GENERAL INFO

Title: 000251069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155336
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: -846.459650992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2111 -0.4722 -1.8889 1.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8563 -109.2544 -113.8994 -0.5844 -1.1770 0.2863

JOB |

Energies

Energy Value Units
SCF Done: -846.459606214 Eh
Zero-point correction 0.332610 Eh
Thermal correction to Energy 0.354365 Eh
Thermal correction to Enthalpy 0.355309 Eh
Thermal correction to Gibbs Free Energy 0.280067 Eh
Sum of electronic and zero-point Energies -846.126996 Eh
Sum of electronic and thermal Energies -846.105241 Eh
Sum of electronic and thermal Enthalpies -846.104297 Eh
Sum of electronic and thermal Free Energies -846.179539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2389 -0.4132 -1.8996 1.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0102 -109.0478 -114.6041 -2.1337 -0.2834 0.5160

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