GENERAL INFO

Title: 000265809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.965702344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2672 1.5182 1.0334 5.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3159 -63.8462 -62.6256 3.2953 2.7098 0.2276

JOB |

Energies

Energy Value Units
SCF Done: -499.965760051 Eh
Zero-point correction 0.193849 Eh
Thermal correction to Energy 0.202447 Eh
Thermal correction to Enthalpy 0.203391 Eh
Thermal correction to Gibbs Free Energy 0.160646 Eh
Sum of electronic and zero-point Energies -499.771911 Eh
Sum of electronic and thermal Energies -499.763313 Eh
Sum of electronic and thermal Enthalpies -499.762369 Eh
Sum of electronic and thermal Free Energies -499.805114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1316 -1.9433 1.0039 5.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2196 -64.4214 -62.5655 4.4293 -2.6371 -0.0573

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