GENERAL INFO

Title: 000255233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -537.994299401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6802 -2.8686 1.3039 3.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2756 -66.9445 -74.0232 -4.6697 -4.9528 2.0215

JOB |

Energies

Energy Value Units
SCF Done: -537.994254399 Eh
Zero-point correction 0.196303 Eh
Thermal correction to Energy 0.207328 Eh
Thermal correction to Enthalpy 0.208272 Eh
Thermal correction to Gibbs Free Energy 0.159809 Eh
Sum of electronic and zero-point Energies -537.797951 Eh
Sum of electronic and thermal Energies -537.786926 Eh
Sum of electronic and thermal Enthalpies -537.785982 Eh
Sum of electronic and thermal Free Energies -537.834445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5831 2.9740 1.0984 3.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4274 -67.8734 -74.2011 -3.9757 4.4553 -2.0210

Report data Creative Commons License
This HTML file Creative Commons License