GENERAL INFO

Title: 000005528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2661
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: -539.187045651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 0.3502 0.5507 0.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3325 -68.1845 -68.1896 -6.7743 -4.2145 -1.0987

JOB |

Energies

Energy Value Units
SCF Done: -539.187156754 Eh
Zero-point correction 0.216964 Eh
Thermal correction to Energy 0.228737 Eh
Thermal correction to Enthalpy 0.229681 Eh
Thermal correction to Gibbs Free Energy 0.180180 Eh
Sum of electronic and zero-point Energies -538.970193 Eh
Sum of electronic and thermal Energies -538.958420 Eh
Sum of electronic and thermal Enthalpies -538.957476 Eh
Sum of electronic and thermal Free Energies -539.006977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4445 0.3795 0.6176 0.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9853 -67.1521 -67.4916 -4.4019 -1.3699 -0.1676

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