GENERAL INFO

Title: 000085803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54012
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: -501.142156279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9351 1.8372 -0.5128 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6813 -71.5354 -63.4533 -1.7021 -1.8646 2.3993

JOB |

Energies

Energy Value Units
SCF Done: -501.142087022 Eh
Zero-point correction 0.212492 Eh
Thermal correction to Energy 0.223965 Eh
Thermal correction to Enthalpy 0.224909 Eh
Thermal correction to Gibbs Free Energy 0.174021 Eh
Sum of electronic and zero-point Energies -500.929595 Eh
Sum of electronic and thermal Energies -500.918122 Eh
Sum of electronic and thermal Enthalpies -500.917178 Eh
Sum of electronic and thermal Free Energies -500.968066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9791 1.6233 0.9587 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5617 -70.0302 -65.1838 1.5082 -1.5047 -3.7846

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