GENERAL INFO

Title: 000062343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44388
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: -541.579985506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3987 -0.3925 -1.4828 1.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5125 -68.1328 -78.2621 -2.5055 1.1160 1.4229

JOB |

Energies

Energy Value Units
SCF Done: -541.579968419 Eh
Zero-point correction 0.259069 Eh
Thermal correction to Energy 0.274351 Eh
Thermal correction to Enthalpy 0.275296 Eh
Thermal correction to Gibbs Free Energy 0.214534 Eh
Sum of electronic and zero-point Energies -541.320900 Eh
Sum of electronic and thermal Energies -541.305617 Eh
Sum of electronic and thermal Enthalpies -541.304673 Eh
Sum of electronic and thermal Free Energies -541.365434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 -0.3335 -1.4927 1.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6376 -69.0045 -78.2909 -3.2697 0.8677 1.6210

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