GENERAL INFO

Title: 000111274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88568
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: -465.212280160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5001 0.5776 -0.8702 1.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3182 -65.7257 -70.7541 -7.4076 4.2807 0.7830

JOB |

Energies

Energy Value Units
SCF Done: -465.212324804 Eh
Zero-point correction 0.233808 Eh
Thermal correction to Energy 0.245877 Eh
Thermal correction to Enthalpy 0.246821 Eh
Thermal correction to Gibbs Free Energy 0.196364 Eh
Sum of electronic and zero-point Energies -464.978516 Eh
Sum of electronic and thermal Energies -464.966448 Eh
Sum of electronic and thermal Enthalpies -464.965504 Eh
Sum of electronic and thermal Free Energies -465.015961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4910 0.7051 0.7758 1.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2046 -66.1380 -70.4827 7.9576 3.0292 -1.6275

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