GENERAL INFO

Title: 000003508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1889
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: -540.351587801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7001 1.4708 -1.1102 1.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0550 -76.7955 -74.6922 2.0946 -2.2344 5.0982

JOB |

Energies

Energy Value Units
SCF Done: -540.351585267 Eh
Zero-point correction 0.238497 Eh
Thermal correction to Energy 0.251822 Eh
Thermal correction to Enthalpy 0.252766 Eh
Thermal correction to Gibbs Free Energy 0.197471 Eh
Sum of electronic and zero-point Energies -540.113089 Eh
Sum of electronic and thermal Energies -540.099763 Eh
Sum of electronic and thermal Enthalpies -540.098819 Eh
Sum of electronic and thermal Free Energies -540.154114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7080 -1.4617 1.1173 1.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1393 -76.7868 -74.7557 -2.2196 2.3260 5.1296

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