GENERAL INFO

Title: 000026135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -499.739733157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -0.5501 -0.0518 1.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2688 -63.9572 -75.8278 5.8476 0.1882 0.4790

JOB |

Energies

Energy Value Units
SCF Done: -499.739727025 Eh
Zero-point correction 0.175302 Eh
Thermal correction to Energy 0.185466 Eh
Thermal correction to Enthalpy 0.186410 Eh
Thermal correction to Gibbs Free Energy 0.139953 Eh
Sum of electronic and zero-point Energies -499.564425 Eh
Sum of electronic and thermal Energies -499.554261 Eh
Sum of electronic and thermal Enthalpies -499.553317 Eh
Sum of electronic and thermal Free Energies -499.599774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0092 -0.5970 -0.0156 1.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6330 -64.4164 -75.8462 5.6031 -0.0068 -0.0543

Report data Creative Commons License
This HTML file Creative Commons License