GENERAL INFO

Title: 000256843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.913447657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0143 -0.5626 -1.1902 1.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3284 -58.9854 -64.3318 2.3160 3.5118 -1.7758

JOB |

Energies

Energy Value Units
SCF Done: -461.913403407 Eh
Zero-point correction 0.187551 Eh
Thermal correction to Energy 0.196169 Eh
Thermal correction to Enthalpy 0.197113 Eh
Thermal correction to Gibbs Free Energy 0.153438 Eh
Sum of electronic and zero-point Energies -461.725852 Eh
Sum of electronic and thermal Energies -461.717235 Eh
Sum of electronic and thermal Enthalpies -461.716291 Eh
Sum of electronic and thermal Free Energies -461.759966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0223 1.2862 -0.2526 1.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3607 -63.9231 -59.1836 4.1581 -0.2554 2.0782

Report data Creative Commons License
This HTML file Creative Commons License