GENERAL INFO

Title: 000102248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82121
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: -541.583626516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5629 -0.6087 1.5759 2.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7708 -70.8418 -77.9606 5.6668 -5.7793 3.7647

JOB |

Energies

Energy Value Units
SCF Done: -541.583557313 Eh
Zero-point correction 0.259054 Eh
Thermal correction to Energy 0.273717 Eh
Thermal correction to Enthalpy 0.274661 Eh
Thermal correction to Gibbs Free Energy 0.214009 Eh
Sum of electronic and zero-point Energies -541.324504 Eh
Sum of electronic and thermal Energies -541.309840 Eh
Sum of electronic and thermal Enthalpies -541.308896 Eh
Sum of electronic and thermal Free Energies -541.369549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6177 0.2826 -1.6129 2.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7785 -69.6559 -78.4133 -4.5942 6.9940 2.0015

Report data Creative Commons License
This HTML file Creative Commons License