GENERAL INFO

Title: 000125991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65685
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: -501.121331449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4788 -1.0286 0.3818 1.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3169 -60.5339 -70.9405 -2.6566 -4.2253 0.5356

JOB |

Energies

Energy Value Units
SCF Done: -501.121325738 Eh
Zero-point correction 0.212380 Eh
Thermal correction to Energy 0.223010 Eh
Thermal correction to Enthalpy 0.223954 Eh
Thermal correction to Gibbs Free Energy 0.176930 Eh
Sum of electronic and zero-point Energies -500.908946 Eh
Sum of electronic and thermal Energies -500.898316 Eh
Sum of electronic and thermal Enthalpies -500.897372 Eh
Sum of electronic and thermal Free Energies -500.944395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4144 -1.0515 -0.3938 1.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9294 -60.7337 -70.9317 2.7450 -4.2614 -0.1453

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