GENERAL INFO

Title: 000015046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9002
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: -541.371029598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6487 1.3346 -1.2270 1.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0366 -85.4021 -75.7575 4.7342 -2.7300 4.5687

JOB |

Energies

Energy Value Units
SCF Done: -541.371003904 Eh
Zero-point correction 0.250395 Eh
Thermal correction to Energy 0.262074 Eh
Thermal correction to Enthalpy 0.263018 Eh
Thermal correction to Gibbs Free Energy 0.212128 Eh
Sum of electronic and zero-point Energies -541.120609 Eh
Sum of electronic and thermal Energies -541.108930 Eh
Sum of electronic and thermal Enthalpies -541.107986 Eh
Sum of electronic and thermal Free Energies -541.158875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6042 -1.8269 -0.0752 1.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6028 -86.1385 -75.2585 4.7372 -0.8133 4.0447

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