GENERAL INFO

Title: 000168965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -423.307447467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2599 -0.0007 0.8604 10.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1440 -58.3406 -65.3711 -0.0017 0.5192 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -423.307449318 Eh
Zero-point correction 0.167215 Eh
Thermal correction to Energy 0.175843 Eh
Thermal correction to Enthalpy 0.176787 Eh
Thermal correction to Gibbs Free Energy 0.132576 Eh
Sum of electronic and zero-point Energies -423.140234 Eh
Sum of electronic and thermal Energies -423.131607 Eh
Sum of electronic and thermal Enthalpies -423.130662 Eh
Sum of electronic and thermal Free Energies -423.174873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4926 0.0001 -0.8930 10.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1551 -58.3406 -65.3772 -0.0006 -0.6455 0.0021

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