GENERAL INFO

Title: 000088297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1
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: -465.198731138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4423 -0.1741 0.4442 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4526 -67.6071 -65.8426 1.9571 -1.1650 -1.1409

JOB |

Energies

Energy Value Units
SCF Done: -465.198652909 Eh
Zero-point correction 0.235639 Eh
Thermal correction to Energy 0.246760 Eh
Thermal correction to Enthalpy 0.247704 Eh
Thermal correction to Gibbs Free Energy 0.200182 Eh
Sum of electronic and zero-point Energies -464.963014 Eh
Sum of electronic and thermal Energies -464.951893 Eh
Sum of electronic and thermal Enthalpies -464.950949 Eh
Sum of electronic and thermal Free Energies -464.998471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 0.2217 0.4316 2.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6498 -67.1435 -66.3210 2.0618 1.0249 1.3456

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