GENERAL INFO

Title: 000110858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88807
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: -424.756494483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3702 -1.9043 -0.8629 3.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1642 -59.1864 -57.7947 -2.9499 -2.7387 -1.3219

JOB |

Energies

Energy Value Units
SCF Done: -424.756503384 Eh
Zero-point correction 0.185782 Eh
Thermal correction to Energy 0.194697 Eh
Thermal correction to Enthalpy 0.195641 Eh
Thermal correction to Gibbs Free Energy 0.152030 Eh
Sum of electronic and zero-point Energies -424.570722 Eh
Sum of electronic and thermal Energies -424.561806 Eh
Sum of electronic and thermal Enthalpies -424.560862 Eh
Sum of electronic and thermal Free Energies -424.604473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4651 1.8489 -0.7031 3.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5029 -59.2766 -57.4930 -2.8392 2.2061 1.0672

Report data Creative Commons License
This HTML file Creative Commons License