GENERAL INFO

Title: 000083611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -499.932887476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3255 2.8124 0.2069 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1545 -63.4080 -65.8179 12.2774 -0.6567 1.0184

JOB |

Energies

Energy Value Units
SCF Done: -499.932877372 Eh
Zero-point correction 0.188779 Eh
Thermal correction to Energy 0.199445 Eh
Thermal correction to Enthalpy 0.200389 Eh
Thermal correction to Gibbs Free Energy 0.151723 Eh
Sum of electronic and zero-point Energies -499.744098 Eh
Sum of electronic and thermal Energies -499.733432 Eh
Sum of electronic and thermal Enthalpies -499.732488 Eh
Sum of electronic and thermal Free Energies -499.781154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2678 2.8075 0.3237 2.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5572 -63.8557 -65.6722 11.8896 -0.1401 1.4781

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