GENERAL INFO

Title: 000219610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.552572352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8536 -2.2747 2.3003 3.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8106 -78.9076 -74.6001 2.4221 -4.9872 -1.9343

JOB |

Energies

Energy Value Units
SCF Done: -541.552541719 Eh
Zero-point correction 0.258469 Eh
Thermal correction to Energy 0.273396 Eh
Thermal correction to Enthalpy 0.274340 Eh
Thermal correction to Gibbs Free Energy 0.214610 Eh
Sum of electronic and zero-point Energies -541.294072 Eh
Sum of electronic and thermal Energies -541.279146 Eh
Sum of electronic and thermal Enthalpies -541.278201 Eh
Sum of electronic and thermal Free Energies -541.337931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9549 -2.6855 -1.7521 3.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1531 -78.1722 -75.1033 -3.1832 -4.1051 2.7845

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