GENERAL INFO

Title: 000140733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72465
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: -540.390456209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 5.1188 0.0020 5.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7050 -81.9636 -74.0428 0.0170 -4.8458 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -540.390503242 Eh
Zero-point correction 0.237730 Eh
Thermal correction to Energy 0.251179 Eh
Thermal correction to Enthalpy 0.252123 Eh
Thermal correction to Gibbs Free Energy 0.199143 Eh
Sum of electronic and zero-point Energies -540.152773 Eh
Sum of electronic and thermal Energies -540.139324 Eh
Sum of electronic and thermal Enthalpies -540.138380 Eh
Sum of electronic and thermal Free Energies -540.191360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -5.1190 0.0018 5.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1102 -82.7135 -73.6351 -0.0153 4.9680 0.0012

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