GENERAL INFO

Title: 000291420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181879
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: -540.384795550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2420 2.0991 -0.0249 3.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2301 -70.4173 -75.1690 -5.5755 0.0672 1.1060

JOB |

Energies

Energy Value Units
SCF Done: -540.384802194 Eh
Zero-point correction 0.236766 Eh
Thermal correction to Energy 0.251490 Eh
Thermal correction to Enthalpy 0.252434 Eh
Thermal correction to Gibbs Free Energy 0.193883 Eh
Sum of electronic and zero-point Energies -540.148036 Eh
Sum of electronic and thermal Energies -540.133312 Eh
Sum of electronic and thermal Enthalpies -540.132368 Eh
Sum of electronic and thermal Free Energies -540.190920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2322 -2.0041 0.6582 3.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1803 -70.2513 -75.6311 5.5597 -0.9058 0.3127

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