GENERAL INFO

Title: 000262800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168154
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: -540.382409326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3209 1.7437 -0.5316 3.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5376 -78.4684 -71.4618 -1.1860 4.7842 -0.5843

JOB |

Energies

Energy Value Units
SCF Done: -540.382340839 Eh
Zero-point correction 0.238291 Eh
Thermal correction to Energy 0.251381 Eh
Thermal correction to Enthalpy 0.252325 Eh
Thermal correction to Gibbs Free Energy 0.198264 Eh
Sum of electronic and zero-point Energies -540.144050 Eh
Sum of electronic and thermal Energies -540.130960 Eh
Sum of electronic and thermal Enthalpies -540.130015 Eh
Sum of electronic and thermal Free Energies -540.184077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3061 -1.2316 1.3792 3.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6190 -76.8425 -73.0047 -1.5231 -4.5518 3.1161

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