GENERAL INFO

Title: 000041258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27509
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: -537.991370999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 -0.0002 0.0006 0.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9590 -88.8241 -68.7716 0.0022 -0.0001 -4.4937

JOB |

Energies

Energy Value Units
SCF Done: -537.991368149 Eh
Zero-point correction 0.196723 Eh
Thermal correction to Energy 0.207240 Eh
Thermal correction to Enthalpy 0.208184 Eh
Thermal correction to Gibbs Free Energy 0.160187 Eh
Sum of electronic and zero-point Energies -537.794645 Eh
Sum of electronic and thermal Energies -537.784128 Eh
Sum of electronic and thermal Enthalpies -537.783184 Eh
Sum of electronic and thermal Free Energies -537.831181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1203 -0.0002 0.0006 0.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9546 -88.9425 -68.6533 0.0012 -0.0006 -4.2196

Report data Creative Commons License
This HTML file Creative Commons License