GENERAL INFO

Title: 000180537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109442
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: -465.222693002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4482 -1.4953 -1.1508 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1584 -67.4094 -67.4399 -2.8194 -5.5906 0.4944

JOB |

Energies

Energy Value Units
SCF Done: -465.222642331 Eh
Zero-point correction 0.236253 Eh
Thermal correction to Energy 0.247153 Eh
Thermal correction to Enthalpy 0.248097 Eh
Thermal correction to Gibbs Free Energy 0.201095 Eh
Sum of electronic and zero-point Energies -464.986390 Eh
Sum of electronic and thermal Energies -464.975489 Eh
Sum of electronic and thermal Enthalpies -464.974545 Eh
Sum of electronic and thermal Free Energies -465.021547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4505 -1.5321 1.0985 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9485 -67.2834 -67.8880 3.0861 -5.6045 -0.4837

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