GENERAL INFO

Title: 000097707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2
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: -541.612817233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8120 5.2043 0.2698 5.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9542 -84.2213 -72.6498 -13.0098 -0.5310 -0.2898

JOB |

Energies

Energy Value Units
SCF Done: -541.612817757 Eh
Zero-point correction 0.261992 Eh
Thermal correction to Energy 0.275884 Eh
Thermal correction to Enthalpy 0.276828 Eh
Thermal correction to Gibbs Free Energy 0.220319 Eh
Sum of electronic and zero-point Energies -541.350825 Eh
Sum of electronic and thermal Energies -541.336934 Eh
Sum of electronic and thermal Enthalpies -541.335990 Eh
Sum of electronic and thermal Free Energies -541.392498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6888 5.2278 0.1101 5.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4949 -85.3262 -72.6414 -13.4125 -0.1408 0.0919

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