GENERAL INFO

Title: 000247603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2
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: -498.751450659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8225 2.1646 -0.5659 2.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0151 -60.7288 -67.0734 3.0320 -2.9209 -4.6879

JOB |

Energies

Energy Value Units
SCF Done: -498.751451057 Eh
Zero-point correction 0.168653 Eh
Thermal correction to Energy 0.178127 Eh
Thermal correction to Enthalpy 0.179071 Eh
Thermal correction to Gibbs Free Energy 0.134302 Eh
Sum of electronic and zero-point Energies -498.582798 Eh
Sum of electronic and thermal Energies -498.573324 Eh
Sum of electronic and thermal Enthalpies -498.572380 Eh
Sum of electronic and thermal Free Energies -498.617149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8082 -2.2181 -0.3317 2.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5075 -59.5922 -67.9109 2.8601 2.9360 3.8700

Report data Creative Commons License
This HTML file Creative Commons License