GENERAL INFO

Title: 000000332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -498.715870443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6713 -0.1485 -0.0051 0.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1278 -44.9737 -70.2070 1.1920 -0.0538 -0.6500

JOB |

Energies

Energy Value Units
SCF Done: -498.715858086 Eh
Zero-point correction 0.165875 Eh
Thermal correction to Energy 0.176609 Eh
Thermal correction to Enthalpy 0.177553 Eh
Thermal correction to Gibbs Free Energy 0.129686 Eh
Sum of electronic and zero-point Energies -498.549983 Eh
Sum of electronic and thermal Energies -498.539250 Eh
Sum of electronic and thermal Enthalpies -498.538305 Eh
Sum of electronic and thermal Free Energies -498.586172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -0.1805 -0.0004 0.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8936 -45.1425 -70.2242 2.3247 0.0126 -0.0151

Report data Creative Commons License
This HTML file Creative Commons License