GENERAL INFO

Title: 000007469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -459.511683978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5791 -4.2588 -0.0032 4.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4561 -52.9323 -61.0428 1.3472 0.0150 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -459.511690768 Eh
Zero-point correction 0.138776 Eh
Thermal correction to Energy 0.147930 Eh
Thermal correction to Enthalpy 0.148874 Eh
Thermal correction to Gibbs Free Energy 0.104512 Eh
Sum of electronic and zero-point Energies -459.372915 Eh
Sum of electronic and thermal Energies -459.363761 Eh
Sum of electronic and thermal Enthalpies -459.362817 Eh
Sum of electronic and thermal Free Energies -459.407179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5173 4.2956 -0.0031 4.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3530 -53.3310 -61.0428 1.4924 -0.0148 0.0114

Report data Creative Commons License
This HTML file Creative Commons License