GENERAL INFO

Title: 000089467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58039
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: -465.188787766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2331 -1.3432 1.7771 2.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4855 -66.7072 -67.5516 -4.0616 4.4836 3.0651

JOB |

Energies

Energy Value Units
SCF Done: -465.188746115 Eh
Zero-point correction 0.234875 Eh
Thermal correction to Energy 0.246345 Eh
Thermal correction to Enthalpy 0.247290 Eh
Thermal correction to Gibbs Free Energy 0.198437 Eh
Sum of electronic and zero-point Energies -464.953871 Eh
Sum of electronic and thermal Energies -464.942401 Eh
Sum of electronic and thermal Enthalpies -464.941456 Eh
Sum of electronic and thermal Free Energies -464.990310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3029 -1.2332 1.8065 2.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9314 -66.3846 -67.6572 -3.9495 4.7410 2.9209

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