GENERAL INFO

Title: 000106949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -846.468508178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3207 -0.4442 2.4123 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6771 -104.2860 -112.7841 12.8275 -2.3275 -1.5935

JOB |

Energies

Energy Value Units
SCF Done: -846.468484813 Eh
Zero-point correction 0.333854 Eh
Thermal correction to Energy 0.355382 Eh
Thermal correction to Enthalpy 0.356327 Eh
Thermal correction to Gibbs Free Energy 0.280913 Eh
Sum of electronic and zero-point Energies -846.134631 Eh
Sum of electronic and thermal Energies -846.113102 Eh
Sum of electronic and thermal Enthalpies -846.112158 Eh
Sum of electronic and thermal Free Energies -846.187572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2224 -0.4075 2.4294 2.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1200 -106.4267 -111.3119 11.3030 6.5293 3.4853

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