GENERAL INFO

Title: 000155682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95890
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: -540.368624035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4650 2.5571 -1.1446 3.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0675 -77.8118 -69.7222 1.4476 -2.8999 -0.6350

JOB |

Energies

Energy Value Units
SCF Done: -540.368685490 Eh
Zero-point correction 0.241218 Eh
Thermal correction to Energy 0.252369 Eh
Thermal correction to Enthalpy 0.253313 Eh
Thermal correction to Gibbs Free Energy 0.205911 Eh
Sum of electronic and zero-point Energies -540.127467 Eh
Sum of electronic and thermal Energies -540.116316 Eh
Sum of electronic and thermal Enthalpies -540.115372 Eh
Sum of electronic and thermal Free Energies -540.162774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4918 2.4340 -1.3584 3.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9110 -78.0687 -69.8775 1.4128 -3.0737 -0.0090

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