GENERAL INFO

Title: 000070141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47345
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: -538.027012283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2261 -0.3229 1.6466 1.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8124 -63.2867 -78.8453 -0.4634 5.9635 -1.1811

JOB |

Energies

Energy Value Units
SCF Done: -538.027001918 Eh
Zero-point correction 0.192751 Eh
Thermal correction to Energy 0.205728 Eh
Thermal correction to Enthalpy 0.206673 Eh
Thermal correction to Gibbs Free Energy 0.150040 Eh
Sum of electronic and zero-point Energies -537.834251 Eh
Sum of electronic and thermal Energies -537.821273 Eh
Sum of electronic and thermal Enthalpies -537.820329 Eh
Sum of electronic and thermal Free Energies -537.876961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2633 -0.4990 -1.5963 1.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9512 -62.9935 -78.8572 1.4892 5.6780 -0.2060

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