GENERAL INFO

Title: 000026530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.366350779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3450 -0.4333 -2.9150 2.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3604 -72.5836 -83.0752 2.1541 11.6736 -0.9189

JOB |

Energies

Energy Value Units
SCF Done: -541.366336006 Eh
Zero-point correction 0.245893 Eh
Thermal correction to Energy 0.258990 Eh
Thermal correction to Enthalpy 0.259934 Eh
Thermal correction to Gibbs Free Energy 0.202735 Eh
Sum of electronic and zero-point Energies -541.120443 Eh
Sum of electronic and thermal Energies -541.107347 Eh
Sum of electronic and thermal Enthalpies -541.106402 Eh
Sum of electronic and thermal Free Energies -541.163601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3278 1.4931 2.5431 2.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1027 -74.6153 -81.2575 -6.0293 -9.5720 -4.3298

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