GENERAL INFO

Title: 000027589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.610765397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6145 4.9458 0.0716 5.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6590 -82.2395 -72.8983 9.1561 0.5284 -1.8706

JOB |

Energies

Energy Value Units
SCF Done: -541.610761502 Eh
Zero-point correction 0.261469 Eh
Thermal correction to Energy 0.275342 Eh
Thermal correction to Enthalpy 0.276286 Eh
Thermal correction to Gibbs Free Energy 0.220897 Eh
Sum of electronic and zero-point Energies -541.349292 Eh
Sum of electronic and thermal Energies -541.335419 Eh
Sum of electronic and thermal Enthalpies -541.334475 Eh
Sum of electronic and thermal Free Energies -541.389864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4111 -4.9667 0.6430 5.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0800 -82.9243 -73.5003 9.0991 -1.5565 3.1651

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