GENERAL INFO

Title: 000102833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81742
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: -540.392118485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7944 5.2719 0.0266 5.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9121 -77.6747 -73.0261 15.9099 -0.4016 0.6725

JOB |

Energies

Energy Value Units
SCF Done: -540.392118463 Eh
Zero-point correction 0.239194 Eh
Thermal correction to Energy 0.252411 Eh
Thermal correction to Enthalpy 0.253355 Eh
Thermal correction to Gibbs Free Energy 0.197818 Eh
Sum of electronic and zero-point Energies -540.152924 Eh
Sum of electronic and thermal Energies -540.139708 Eh
Sum of electronic and thermal Enthalpies -540.138763 Eh
Sum of electronic and thermal Free Energies -540.194300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7633 -5.2811 0.1228 5.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4672 -77.7998 -73.0026 17.0198 0.0850 -0.6217

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