GENERAL INFO

Title: 000274476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169842
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: -540.415960691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0182 -2.3116 0.5670 5.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1771 -72.0441 -70.2629 6.0495 -1.4228 0.9833

JOB |

Energies

Energy Value Units
SCF Done: -540.415959011 Eh
Zero-point correction 0.240998 Eh
Thermal correction to Energy 0.252787 Eh
Thermal correction to Enthalpy 0.253731 Eh
Thermal correction to Gibbs Free Energy 0.204832 Eh
Sum of electronic and zero-point Energies -540.174961 Eh
Sum of electronic and thermal Energies -540.163173 Eh
Sum of electronic and thermal Enthalpies -540.162228 Eh
Sum of electronic and thermal Free Energies -540.211127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9314 -2.5261 -0.3819 5.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4097 -72.6123 -70.1352 -6.8132 -0.8215 -0.8007

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