GENERAL INFO

Title: 000092574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59892
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: -465.244064479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2025 -2.7160 -0.6367 3.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7457 -70.9108 -67.7822 -6.1939 -1.1808 -1.5498

JOB |

Energies

Energy Value Units
SCF Done: -465.244066941 Eh
Zero-point correction 0.235781 Eh
Thermal correction to Energy 0.247731 Eh
Thermal correction to Enthalpy 0.248676 Eh
Thermal correction to Gibbs Free Energy 0.197505 Eh
Sum of electronic and zero-point Energies -465.008286 Eh
Sum of electronic and thermal Energies -464.996336 Eh
Sum of electronic and thermal Enthalpies -464.995391 Eh
Sum of electronic and thermal Free Energies -465.046562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1873 -2.7826 0.3271 3.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4981 -71.5523 -67.5010 6.2465 -0.5912 1.2223

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