GENERAL INFO

Title: 000081227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50116
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: -537.991660609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1765 2.4274 -1.3708 4.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3957 -66.7393 -72.8750 11.3485 6.9827 -1.4460

JOB |

Energies

Energy Value Units
SCF Done: -537.991636571 Eh
Zero-point correction 0.192621 Eh
Thermal correction to Energy 0.204671 Eh
Thermal correction to Enthalpy 0.205615 Eh
Thermal correction to Gibbs Free Energy 0.154674 Eh
Sum of electronic and zero-point Energies -537.799016 Eh
Sum of electronic and thermal Energies -537.786966 Eh
Sum of electronic and thermal Enthalpies -537.786022 Eh
Sum of electronic and thermal Free Energies -537.836963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0749 2.5749 1.3319 4.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4464 -67.9507 -73.1625 -11.9162 6.6984 1.8796

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