GENERAL INFO

Title: 000288359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.355861485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6966 1.2865 2.4470 3.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8949 -68.1061 -70.0256 -5.2481 -1.1081 6.1119

JOB |

Energies

Energy Value Units
SCF Done: -540.355891334 Eh
Zero-point correction 0.242411 Eh
Thermal correction to Energy 0.254096 Eh
Thermal correction to Enthalpy 0.255040 Eh
Thermal correction to Gibbs Free Energy 0.205128 Eh
Sum of electronic and zero-point Energies -540.113481 Eh
Sum of electronic and thermal Energies -540.101795 Eh
Sum of electronic and thermal Enthalpies -540.100851 Eh
Sum of electronic and thermal Free Energies -540.150763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6458 -1.3422 -2.4516 3.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2789 -67.9859 -70.2278 4.6775 0.7718 5.9052

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