GENERAL INFO

Title: 000070490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47053
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: -427.202520435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 3.1235 1.6630 3.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7885 -70.5499 -62.9859 1.5133 0.9494 -4.5915

JOB |

Energies

Energy Value Units
SCF Done: -427.202481815 Eh
Zero-point correction 0.231105 Eh
Thermal correction to Energy 0.241966 Eh
Thermal correction to Enthalpy 0.242910 Eh
Thermal correction to Gibbs Free Energy 0.194786 Eh
Sum of electronic and zero-point Energies -426.971377 Eh
Sum of electronic and thermal Energies -426.960516 Eh
Sum of electronic and thermal Enthalpies -426.959572 Eh
Sum of electronic and thermal Free Energies -427.007696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 -3.1408 -1.6267 3.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9262 -70.8557 -62.8247 -2.0250 -1.1654 -4.5002

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