GENERAL INFO

Title: 000238510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -803.863180566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6335 -3.0173 1.8391 4.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6246 -102.6885 -103.9476 -1.7949 7.4316 3.0000

JOB |

Energies

Energy Value Units
SCF Done: -803.863142023 Eh
Zero-point correction 0.252399 Eh
Thermal correction to Energy 0.270607 Eh
Thermal correction to Enthalpy 0.271552 Eh
Thermal correction to Gibbs Free Energy 0.203019 Eh
Sum of electronic and zero-point Energies -803.610743 Eh
Sum of electronic and thermal Energies -803.592535 Eh
Sum of electronic and thermal Enthalpies -803.591590 Eh
Sum of electronic and thermal Free Energies -803.660123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 3.8374 0.3454 4.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5964 -96.9292 -102.2405 1.0558 -5.3096 -4.1280

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