GENERAL INFO

Title: 000118178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93166
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: -540.385635081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5654 4.7493 0.5787 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6386 -83.3763 -69.8482 -7.3826 -0.4062 -0.4279

JOB |

Energies

Energy Value Units
SCF Done: -540.385651603 Eh
Zero-point correction 0.239241 Eh
Thermal correction to Energy 0.252479 Eh
Thermal correction to Enthalpy 0.253424 Eh
Thermal correction to Gibbs Free Energy 0.196965 Eh
Sum of electronic and zero-point Energies -540.146411 Eh
Sum of electronic and thermal Energies -540.133172 Eh
Sum of electronic and thermal Enthalpies -540.132228 Eh
Sum of electronic and thermal Free Energies -540.188686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7619 -4.7001 -0.3828 5.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1076 -83.8641 -69.8207 6.4243 0.2067 0.3758

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