GENERAL INFO

Title: 000253321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158277
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: -499.932024375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7488 0.0327 1.1954 2.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9717 -64.5837 -69.8805 0.3323 2.5336 -0.2987

JOB |

Energies

Energy Value Units
SCF Done: -499.931991602 Eh
Zero-point correction 0.192920 Eh
Thermal correction to Energy 0.201935 Eh
Thermal correction to Enthalpy 0.202879 Eh
Thermal correction to Gibbs Free Energy 0.158549 Eh
Sum of electronic and zero-point Energies -499.739072 Eh
Sum of electronic and thermal Energies -499.730057 Eh
Sum of electronic and thermal Enthalpies -499.729113 Eh
Sum of electronic and thermal Free Energies -499.773443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7536 1.1890 -0.0026 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0867 -69.7431 -64.5739 2.5194 -0.0048 0.0058

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