GENERAL INFO

Title: 000017099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11958
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: -538.028306314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6427 -2.0461 0.2955 2.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8496 -73.1743 -74.1480 5.8514 0.6261 3.0858

JOB |

Energies

Energy Value Units
SCF Done: -538.028282414 Eh
Zero-point correction 0.195391 Eh
Thermal correction to Energy 0.207111 Eh
Thermal correction to Enthalpy 0.208055 Eh
Thermal correction to Gibbs Free Energy 0.156956 Eh
Sum of electronic and zero-point Energies -537.832891 Eh
Sum of electronic and thermal Energies -537.821172 Eh
Sum of electronic and thermal Enthalpies -537.820228 Eh
Sum of electronic and thermal Free Energies -537.871327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9651 0.7811 0.4630 2.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2367 -60.2755 -74.7248 4.1655 2.7697 -0.2778

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