GENERAL INFO

Title: 000095453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.412908073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2010 1.7254 -3.7474 5.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0685 -73.9724 -73.8476 4.8245 -7.3396 4.1714

JOB |

Energies

Energy Value Units
SCF Done: -540.412978194 Eh
Zero-point correction 0.242624 Eh
Thermal correction to Energy 0.254150 Eh
Thermal correction to Enthalpy 0.255094 Eh
Thermal correction to Gibbs Free Energy 0.205765 Eh
Sum of electronic and zero-point Energies -540.170354 Eh
Sum of electronic and thermal Energies -540.158829 Eh
Sum of electronic and thermal Enthalpies -540.157884 Eh
Sum of electronic and thermal Free Energies -540.207213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0249 1.8891 3.8145 5.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4115 -74.6878 -74.1545 -5.1585 -7.2846 -4.9224

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