GENERAL INFO

Title: 000076462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -538.022385853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1469 1.3724 0.2932 1.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2485 -71.9436 -73.8181 2.0080 0.3423 -0.0374

JOB |

Energies

Energy Value Units
SCF Done: -538.022372959 Eh
Zero-point correction 0.194177 Eh
Thermal correction to Energy 0.206480 Eh
Thermal correction to Enthalpy 0.207424 Eh
Thermal correction to Gibbs Free Energy 0.153784 Eh
Sum of electronic and zero-point Energies -537.828196 Eh
Sum of electronic and thermal Energies -537.815893 Eh
Sum of electronic and thermal Enthalpies -537.814949 Eh
Sum of electronic and thermal Free Energies -537.868589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0599 1.3708 0.3283 1.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6158 -71.2717 -73.6220 2.6960 1.6266 0.3786

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