GENERAL INFO

Title: 000098036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62212
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: -541.363788064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1243 2.5464 0.8181 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3280 -79.8433 -80.6671 -7.5167 -6.0674 -4.3905

JOB |

Energies

Energy Value Units
SCF Done: -541.363724033 Eh
Zero-point correction 0.250468 Eh
Thermal correction to Energy 0.262458 Eh
Thermal correction to Enthalpy 0.263402 Eh
Thermal correction to Gibbs Free Energy 0.211929 Eh
Sum of electronic and zero-point Energies -541.113256 Eh
Sum of electronic and thermal Energies -541.101266 Eh
Sum of electronic and thermal Enthalpies -541.100322 Eh
Sum of electronic and thermal Free Energies -541.151795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2485 2.5441 0.7963 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5253 -77.8121 -80.6423 -7.8526 -6.4328 -3.4990

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