GENERAL INFO

Title: 000291965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2
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: -423.825345802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5089 0.4223 -1.6481 1.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6677 -52.1159 -59.6780 -3.0308 1.8034 1.0463

JOB |

Energies

Energy Value Units
SCF Done: -423.825329646 Eh
Zero-point correction 0.177732 Eh
Thermal correction to Energy 0.186996 Eh
Thermal correction to Enthalpy 0.187941 Eh
Thermal correction to Gibbs Free Energy 0.142027 Eh
Sum of electronic and zero-point Energies -423.647598 Eh
Sum of electronic and thermal Energies -423.638333 Eh
Sum of electronic and thermal Enthalpies -423.637389 Eh
Sum of electronic and thermal Free Energies -423.683302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4861 1.1063 -1.3013 1.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2412 -56.2417 -56.0072 0.0200 -3.4248 3.6347

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