GENERAL INFO

Title: 000101890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82405
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: -538.027398034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4293 0.4040 1.6957 1.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1632 -63.2361 -79.1380 0.8594 5.6809 -1.3789

JOB |

Energies

Energy Value Units
SCF Done: -538.027402845 Eh
Zero-point correction 0.193131 Eh
Thermal correction to Energy 0.205808 Eh
Thermal correction to Enthalpy 0.206752 Eh
Thermal correction to Gibbs Free Energy 0.153436 Eh
Sum of electronic and zero-point Energies -537.834272 Eh
Sum of electronic and thermal Energies -537.821595 Eh
Sum of electronic and thermal Enthalpies -537.820650 Eh
Sum of electronic and thermal Free Energies -537.873967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3983 0.5619 -1.6580 1.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3876 -63.2680 -78.9436 -1.4658 5.4532 2.0372

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