GENERAL INFO

Title: 000113425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87610
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: -541.595785651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5546 -0.6007 1.6526 1.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9291 -76.0917 -76.8457 -0.7759 5.5715 1.5983

JOB |

Energies

Energy Value Units
SCF Done: -541.595736209 Eh
Zero-point correction 0.258910 Eh
Thermal correction to Energy 0.274298 Eh
Thermal correction to Enthalpy 0.275242 Eh
Thermal correction to Gibbs Free Energy 0.214777 Eh
Sum of electronic and zero-point Energies -541.336826 Eh
Sum of electronic and thermal Energies -541.321438 Eh
Sum of electronic and thermal Enthalpies -541.320494 Eh
Sum of electronic and thermal Free Energies -541.380960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5552 1.6622 0.5745 1.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8457 -78.0677 -74.9763 -4.9476 -2.8042 -0.2293

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