GENERAL INFO

Title: 000019913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -424.789070835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2813 1.3566 0.0113 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4980 -56.6910 -63.5404 1.7434 0.9160 1.8740

JOB |

Energies

Energy Value Units
SCF Done: -424.789056572 Eh
Zero-point correction 0.185103 Eh
Thermal correction to Energy 0.195234 Eh
Thermal correction to Enthalpy 0.196178 Eh
Thermal correction to Gibbs Free Energy 0.148858 Eh
Sum of electronic and zero-point Energies -424.603954 Eh
Sum of electronic and thermal Energies -424.593823 Eh
Sum of electronic and thermal Enthalpies -424.592878 Eh
Sum of electronic and thermal Free Energies -424.640199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2770 1.3483 -0.1837 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0012 -57.2906 -62.9514 -1.3533 1.1810 -2.7202

Report data Creative Commons License
This HTML file Creative Commons License