GENERAL INFO

Title: 000112112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88192
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: -541.556334937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8304 -1.0487 1.9890 2.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9949 -77.8408 -73.0876 -2.1316 6.1202 -0.7533

JOB |

Energies

Energy Value Units
SCF Done: -541.556369568 Eh
Zero-point correction 0.261563 Eh
Thermal correction to Energy 0.274804 Eh
Thermal correction to Enthalpy 0.275748 Eh
Thermal correction to Gibbs Free Energy 0.223722 Eh
Sum of electronic and zero-point Energies -541.294806 Eh
Sum of electronic and thermal Energies -541.281566 Eh
Sum of electronic and thermal Enthalpies -541.280621 Eh
Sum of electronic and thermal Free Energies -541.332648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8792 0.6543 2.1090 2.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1321 -77.9523 -72.7559 -0.6747 -6.2357 -0.4570

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