GENERAL INFO

Title: 000086071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -536.714843427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0017 -3.3602 3.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7353 -63.1822 -73.2898 -10.6701 -0.0060 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -536.714846480 Eh
Zero-point correction 0.172125 Eh
Thermal correction to Energy 0.182689 Eh
Thermal correction to Enthalpy 0.183633 Eh
Thermal correction to Gibbs Free Energy 0.134840 Eh
Sum of electronic and zero-point Energies -536.542722 Eh
Sum of electronic and thermal Energies -536.532157 Eh
Sum of electronic and thermal Enthalpies -536.531213 Eh
Sum of electronic and thermal Free Energies -536.580006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0010 3.3602 3.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8607 -63.0565 -72.1937 10.6011 0.0039 0.0005

Report data Creative Commons License
This HTML file Creative Commons License