GENERAL INFO

Title: 000034335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -386.756148776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2462 1.7976 -0.0077 4.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2961 -52.5353 -54.1214 5.1840 0.9710 0.3818

JOB |

Energies

Energy Value Units
SCF Done: -386.756098245 Eh
Zero-point correction 0.177884 Eh
Thermal correction to Energy 0.188134 Eh
Thermal correction to Enthalpy 0.189078 Eh
Thermal correction to Gibbs Free Energy 0.141761 Eh
Sum of electronic and zero-point Energies -386.578215 Eh
Sum of electronic and thermal Energies -386.567965 Eh
Sum of electronic and thermal Enthalpies -386.567020 Eh
Sum of electronic and thermal Free Energies -386.614337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0704 2.1347 -0.3701 4.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7560 -53.5611 -54.1136 6.1540 0.1396 0.6678

Report data Creative Commons License
This HTML file Creative Commons License