GENERAL INFO

Title: 000274492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O4
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: -729.973806255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 3.0358 -0.5316 3.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5098 -96.0302 -84.6901 3.5397 10.8899 1.3949

JOB |

Energies

Energy Value Units
SCF Done: -729.973817563 Eh
Zero-point correction 0.274864 Eh
Thermal correction to Energy 0.292131 Eh
Thermal correction to Enthalpy 0.293075 Eh
Thermal correction to Gibbs Free Energy 0.225942 Eh
Sum of electronic and zero-point Energies -729.698954 Eh
Sum of electronic and thermal Energies -729.681687 Eh
Sum of electronic and thermal Enthalpies -729.680742 Eh
Sum of electronic and thermal Free Energies -729.747876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 3.1043 0.0559 3.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1570 -96.0634 -87.6736 -1.5171 11.4755 0.8641

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