GENERAL INFO

Title: 000157469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 5
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: -958.512044661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6642 -1.6444 0.4523 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0229 -111.2141 -127.6998 -4.8096 -3.6555 2.0330

JOB |

Energies

Energy Value Units
SCF Done: -958.512007054 Eh
Zero-point correction 0.324683 Eh
Thermal correction to Energy 0.346322 Eh
Thermal correction to Enthalpy 0.347266 Eh
Thermal correction to Gibbs Free Energy 0.271071 Eh
Sum of electronic and zero-point Energies -958.187324 Eh
Sum of electronic and thermal Energies -958.165685 Eh
Sum of electronic and thermal Enthalpies -958.164741 Eh
Sum of electronic and thermal Free Energies -958.240936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4503 1.3095 -1.3646 2.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9219 -112.6408 -124.7678 7.6748 -1.0762 -7.0783

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