GENERAL INFO

Title: 000179614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -501.109045165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5308 2.2957 1.7567 3.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7630 -67.2677 -66.2256 -5.7106 -4.7588 -2.2994

JOB |

Energies

Energy Value Units
SCF Done: -501.109044911 Eh
Zero-point correction 0.211471 Eh
Thermal correction to Energy 0.223004 Eh
Thermal correction to Enthalpy 0.223949 Eh
Thermal correction to Gibbs Free Energy 0.174858 Eh
Sum of electronic and zero-point Energies -500.897574 Eh
Sum of electronic and thermal Energies -500.886041 Eh
Sum of electronic and thermal Enthalpies -500.885096 Eh
Sum of electronic and thermal Free Energies -500.934187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5372 2.3083 1.7348 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5482 -66.9366 -66.0610 -5.4543 -4.4871 -2.0759

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