GENERAL INFO

Title: 000188459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117798
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: -540.406823646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1485 -5.5316 -0.0873 5.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1235 -82.6684 -72.2358 -4.2832 0.0523 -0.7159

JOB |

Energies

Energy Value Units
SCF Done: -540.406839624 Eh
Zero-point correction 0.237803 Eh
Thermal correction to Energy 0.251662 Eh
Thermal correction to Enthalpy 0.252607 Eh
Thermal correction to Gibbs Free Energy 0.197208 Eh
Sum of electronic and zero-point Energies -540.169037 Eh
Sum of electronic and thermal Energies -540.155177 Eh
Sum of electronic and thermal Enthalpies -540.154233 Eh
Sum of electronic and thermal Free Energies -540.209631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 5.5210 0.3730 5.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0697 -83.1450 -72.2371 -4.4563 -0.4767 -0.5388

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