GENERAL INFO

Title: 000017616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11586
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: -540.362155656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7665 -3.6524 -0.2024 3.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3643 -77.0913 -74.7614 -0.5259 -14.4324 2.0581

JOB |

Energies

Energy Value Units
SCF Done: -540.362164940 Eh
Zero-point correction 0.235977 Eh
Thermal correction to Energy 0.249958 Eh
Thermal correction to Enthalpy 0.250902 Eh
Thermal correction to Gibbs Free Energy 0.194993 Eh
Sum of electronic and zero-point Energies -540.126188 Eh
Sum of electronic and thermal Energies -540.112207 Eh
Sum of electronic and thermal Enthalpies -540.111263 Eh
Sum of electronic and thermal Free Energies -540.167172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7814 3.6514 0.1598 3.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1970 -77.8410 -74.0034 0.7138 14.3947 1.9533

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