GENERAL INFO

Title: 000289882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183041
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: -499.951337490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 0.8900 -0.2334 1.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6165 -67.2320 -64.6254 -5.3560 -0.0087 2.8867

JOB |

Energies

Energy Value Units
SCF Done: -499.951405278 Eh
Zero-point correction 0.192365 Eh
Thermal correction to Energy 0.201827 Eh
Thermal correction to Enthalpy 0.202771 Eh
Thermal correction to Gibbs Free Energy 0.157184 Eh
Sum of electronic and zero-point Energies -499.759040 Eh
Sum of electronic and thermal Energies -499.749579 Eh
Sum of electronic and thermal Enthalpies -499.748635 Eh
Sum of electronic and thermal Free Energies -499.794221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8652 -0.9722 -0.0562 1.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8639 -68.7290 -63.7849 -4.8415 1.0081 -2.0691

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