GENERAL INFO

Title: 000297202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.142928606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 -0.8022 1.1596 1.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9401 -65.7607 -70.7280 -1.5232 0.3321 3.2346

JOB |

Energies

Energy Value Units
SCF Done: -501.142927299 Eh
Zero-point correction 0.212534 Eh
Thermal correction to Energy 0.224071 Eh
Thermal correction to Enthalpy 0.225016 Eh
Thermal correction to Gibbs Free Energy 0.173899 Eh
Sum of electronic and zero-point Energies -500.930393 Eh
Sum of electronic and thermal Energies -500.918856 Eh
Sum of electronic and thermal Enthalpies -500.917912 Eh
Sum of electronic and thermal Free Energies -500.969029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6411 1.2617 0.5351 1.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9020 -69.7917 -66.3719 -0.2721 0.6554 -3.4863

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