GENERAL INFO

Title: 000105179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86860
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: -539.168996439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2968 0.5931 0.1727 1.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3986 -67.3235 -74.8604 -1.8254 -5.3497 -4.6212

JOB |

Energies

Energy Value Units
SCF Done: -539.169003201 Eh
Zero-point correction 0.216672 Eh
Thermal correction to Energy 0.229497 Eh
Thermal correction to Enthalpy 0.230441 Eh
Thermal correction to Gibbs Free Energy 0.176439 Eh
Sum of electronic and zero-point Energies -538.952331 Eh
Sum of electronic and thermal Energies -538.939506 Eh
Sum of electronic and thermal Enthalpies -538.938562 Eh
Sum of electronic and thermal Free Energies -538.992564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2866 -0.6081 -0.1947 1.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8308 -66.9013 -75.2396 1.5295 5.4750 -4.3397

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