GENERAL INFO

Title: 000291577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181756
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: -540.404434086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7852 0.4476 -1.3158 2.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0286 -68.2324 -76.1338 -1.5001 5.2437 1.5114

JOB |

Energies

Energy Value Units
SCF Done: -540.404570878 Eh
Zero-point correction 0.241086 Eh
Thermal correction to Energy 0.253633 Eh
Thermal correction to Enthalpy 0.254577 Eh
Thermal correction to Gibbs Free Energy 0.201559 Eh
Sum of electronic and zero-point Energies -540.163485 Eh
Sum of electronic and thermal Energies -540.150938 Eh
Sum of electronic and thermal Enthalpies -540.149993 Eh
Sum of electronic and thermal Free Energies -540.203011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8668 0.3494 -1.2291 2.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4660 -68.1153 -75.6465 -1.1278 5.2417 1.2520

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