GENERAL INFO

Title: 000252692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.375671924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9601 0.8264 -2.4364 3.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1828 -70.0937 -82.9114 2.7628 -7.5155 1.1593

JOB |

Energies

Energy Value Units
SCF Done: -541.375662581 Eh
Zero-point correction 0.243427 Eh
Thermal correction to Energy 0.258338 Eh
Thermal correction to Enthalpy 0.259282 Eh
Thermal correction to Gibbs Free Energy 0.202013 Eh
Sum of electronic and zero-point Energies -541.132236 Eh
Sum of electronic and thermal Energies -541.117325 Eh
Sum of electronic and thermal Enthalpies -541.116381 Eh
Sum of electronic and thermal Free Energies -541.173649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9251 0.9724 2.4099 3.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8354 -70.2867 -83.0137 -3.1916 -7.3315 -1.7865

Report data Creative Commons License
This HTML file Creative Commons License