GENERAL INFO

Title: 000090956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -427.116423033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 1.4487 1.6336 2.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6458 -54.4395 -66.4023 -1.0827 -4.2152 -1.8483

JOB |

Energies

Energy Value Units
SCF Done: -427.116434687 Eh
Zero-point correction 0.225226 Eh
Thermal correction to Energy 0.238386 Eh
Thermal correction to Enthalpy 0.239330 Eh
Thermal correction to Gibbs Free Energy 0.185842 Eh
Sum of electronic and zero-point Energies -426.891208 Eh
Sum of electronic and thermal Energies -426.878048 Eh
Sum of electronic and thermal Enthalpies -426.877104 Eh
Sum of electronic and thermal Free Energies -426.930593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5193 -1.5436 -1.5604 2.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7474 -55.0324 -66.0632 1.9970 4.2600 -2.6456

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