GENERAL INFO

Title: 000112097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.241623390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7212 -0.2531 -1.6963 1.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1258 -65.4286 -67.0899 -1.3050 -4.1292 -3.0397

JOB |

Energies

Energy Value Units
SCF Done: -465.241625253 Eh
Zero-point correction 0.241627 Eh
Thermal correction to Energy 0.250592 Eh
Thermal correction to Enthalpy 0.251537 Eh
Thermal correction to Gibbs Free Energy 0.208413 Eh
Sum of electronic and zero-point Energies -464.999999 Eh
Sum of electronic and thermal Energies -464.991033 Eh
Sum of electronic and thermal Enthalpies -464.990089 Eh
Sum of electronic and thermal Free Energies -465.033212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7576 0.2179 -1.6853 1.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3077 -65.3027 -66.9323 -1.1576 4.1210 2.8488

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