GENERAL INFO

Title: 000239881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.270931474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4514 -0.2519 0.2249 0.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1064 -78.6427 -86.3394 5.9954 3.1020 -6.1052

JOB |

Energies

Energy Value Units
SCF Done: -615.270916075 Eh
Zero-point correction 0.228638 Eh
Thermal correction to Energy 0.241064 Eh
Thermal correction to Enthalpy 0.242008 Eh
Thermal correction to Gibbs Free Energy 0.188593 Eh
Sum of electronic and zero-point Energies -615.042278 Eh
Sum of electronic and thermal Energies -615.029852 Eh
Sum of electronic and thermal Enthalpies -615.028908 Eh
Sum of electronic and thermal Free Energies -615.082323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4404 0.2639 0.2332 0.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8121 -78.9413 -86.2475 5.8267 -3.2974 6.0533

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