GENERAL INFO

Title: 000161734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.123237695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2111 2.2861 -0.5975 2.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8422 -69.2968 -75.2009 -3.2628 -5.5847 -3.1252

JOB |

Energies

Energy Value Units
SCF Done: -539.123174835 Eh
Zero-point correction 0.215037 Eh
Thermal correction to Energy 0.227778 Eh
Thermal correction to Enthalpy 0.228723 Eh
Thermal correction to Gibbs Free Energy 0.176473 Eh
Sum of electronic and zero-point Energies -538.908138 Eh
Sum of electronic and thermal Energies -538.895397 Eh
Sum of electronic and thermal Enthalpies -538.894452 Eh
Sum of electronic and thermal Free Energies -538.946702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6775 -2.4812 -0.6598 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4122 -70.7645 -74.2611 -4.0160 5.1543 3.6938

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