GENERAL INFO

Title: 000095120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61242
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: -540.381453764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3886 -1.7363 -0.0009 2.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1823 -76.7708 -75.0167 2.1376 0.0142 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -540.381453294 Eh
Zero-point correction 0.236660 Eh
Thermal correction to Energy 0.251454 Eh
Thermal correction to Enthalpy 0.252398 Eh
Thermal correction to Gibbs Free Energy 0.192884 Eh
Sum of electronic and zero-point Energies -540.144793 Eh
Sum of electronic and thermal Energies -540.130000 Eh
Sum of electronic and thermal Enthalpies -540.129056 Eh
Sum of electronic and thermal Free Energies -540.188569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3899 -1.7352 0.0008 2.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8273 -76.9326 -75.0167 2.2716 -0.0038 0.0011

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