GENERAL INFO

Title: 000249501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.160535162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0329 -0.7035 -0.0424 0.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8516 -85.1809 -98.6691 0.8257 -11.9684 0.8256

JOB |

Energies

Energy Value Units
SCF Done: -731.160504798 Eh
Zero-point correction 0.296535 Eh
Thermal correction to Energy 0.313486 Eh
Thermal correction to Enthalpy 0.314430 Eh
Thermal correction to Gibbs Free Energy 0.249817 Eh
Sum of electronic and zero-point Energies -730.863970 Eh
Sum of electronic and thermal Energies -730.847019 Eh
Sum of electronic and thermal Enthalpies -730.846075 Eh
Sum of electronic and thermal Free Energies -730.910688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0353 0.7045 -0.0126 0.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6623 -85.1539 -100.9028 0.3428 10.4218 -0.3401

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