GENERAL INFO

Title: 000162589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101293
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: -499.958594471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3950 5.6372 0.0143 5.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7399 -74.1936 -66.6944 -4.7437 0.0017 -0.0288

JOB |

Energies

Energy Value Units
SCF Done: -499.958595020 Eh
Zero-point correction 0.188003 Eh
Thermal correction to Energy 0.199658 Eh
Thermal correction to Enthalpy 0.200603 Eh
Thermal correction to Gibbs Free Energy 0.150416 Eh
Sum of electronic and zero-point Energies -499.770592 Eh
Sum of electronic and thermal Energies -499.758937 Eh
Sum of electronic and thermal Enthalpies -499.757992 Eh
Sum of electronic and thermal Free Energies -499.808179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0417 -5.6506 -0.0015 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2236 -75.2041 -66.6939 4.0838 0.0011 -0.0042

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