GENERAL INFO

Title: 000118286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.556698544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9091 -1.3013 0.9192 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8437 -79.0330 -75.4145 -5.1776 3.7672 -0.6890

JOB |

Energies

Energy Value Units
SCF Done: -542.556705028 Eh
Zero-point correction 0.268698 Eh
Thermal correction to Energy 0.282408 Eh
Thermal correction to Enthalpy 0.283352 Eh
Thermal correction to Gibbs Free Energy 0.227686 Eh
Sum of electronic and zero-point Energies -542.288007 Eh
Sum of electronic and thermal Energies -542.274298 Eh
Sum of electronic and thermal Enthalpies -542.273353 Eh
Sum of electronic and thermal Free Energies -542.329019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9003 -1.4126 -0.7477 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5744 -78.8452 -75.5016 5.2688 3.0938 1.1453

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