GENERAL INFO

Title: 000071090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 1
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: -461.652894341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0297 3.1381 0.2401 3.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1141 -64.1278 -69.1071 4.5350 -0.0708 -0.1489

JOB |

Energies

Energy Value Units
SCF Done: -461.652905617 Eh
Zero-point correction 0.168046 Eh
Thermal correction to Energy 0.178361 Eh
Thermal correction to Enthalpy 0.179305 Eh
Thermal correction to Gibbs Free Energy 0.130984 Eh
Sum of electronic and zero-point Energies -461.484860 Eh
Sum of electronic and thermal Energies -461.474545 Eh
Sum of electronic and thermal Enthalpies -461.473600 Eh
Sum of electronic and thermal Free Energies -461.521922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0869 -3.1460 -0.0341 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9664 -64.4672 -69.0666 -3.8584 0.0174 -0.1143

Report data Creative Commons License
This HTML file Creative Commons License