GENERAL INFO

Title: 000170869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105693
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: -537.955460596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1754 3.3336 0.6216 3.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9332 -69.4156 -72.7643 0.4221 -6.4473 -5.8120

JOB |

Energies

Energy Value Units
SCF Done: -537.955451991 Eh
Zero-point correction 0.194216 Eh
Thermal correction to Energy 0.205955 Eh
Thermal correction to Enthalpy 0.206899 Eh
Thermal correction to Gibbs Free Energy 0.156105 Eh
Sum of electronic and zero-point Energies -537.761236 Eh
Sum of electronic and thermal Energies -537.749497 Eh
Sum of electronic and thermal Enthalpies -537.748553 Eh
Sum of electronic and thermal Free Energies -537.799347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3468 -2.7320 1.8990 3.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4591 -66.3798 -75.9166 2.7294 6.6693 2.7511

Report data Creative Commons License
This HTML file Creative Commons License