GENERAL INFO

Title: 000147309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78121
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: -541.556120068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6851 2.5173 2.0912 4.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8347 -89.0262 -69.5366 -8.9519 -6.7494 2.7732

JOB |

Energies

Energy Value Units
SCF Done: -541.556111512 Eh
Zero-point correction 0.258769 Eh
Thermal correction to Energy 0.274146 Eh
Thermal correction to Enthalpy 0.275090 Eh
Thermal correction to Gibbs Free Energy 0.213945 Eh
Sum of electronic and zero-point Energies -541.297342 Eh
Sum of electronic and thermal Energies -541.281966 Eh
Sum of electronic and thermal Enthalpies -541.281022 Eh
Sum of electronic and thermal Free Energies -541.342167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6006 -2.6279 2.1027 4.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3447 -89.5677 -69.7278 -9.5641 7.3065 -2.5706

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