GENERAL INFO

Title: 000016993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.594887491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2446 1.5408 0.2394 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9278 -70.3740 -68.2066 -9.9994 -1.1819 -1.2693

JOB |

Energies

Energy Value Units
SCF Done: -467.594881654 Eh
Zero-point correction 0.278792 Eh
Thermal correction to Energy 0.292987 Eh
Thermal correction to Enthalpy 0.293931 Eh
Thermal correction to Gibbs Free Energy 0.235767 Eh
Sum of electronic and zero-point Energies -467.316090 Eh
Sum of electronic and thermal Energies -467.301895 Eh
Sum of electronic and thermal Enthalpies -467.300951 Eh
Sum of electronic and thermal Free Energies -467.359115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2462 1.5553 0.0754 2.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4423 -70.6270 -67.9528 -10.2237 -0.2067 -1.0694

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