GENERAL INFO

Title: 000098003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 2
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: -615.285239071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5861 0.7965 2.3377 4.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2017 -82.2359 -79.1471 -14.3660 1.0503 -3.1431

JOB |

Energies

Energy Value Units
SCF Done: -615.285240067 Eh
Zero-point correction 0.225978 Eh
Thermal correction to Energy 0.239932 Eh
Thermal correction to Enthalpy 0.240876 Eh
Thermal correction to Gibbs Free Energy 0.184693 Eh
Sum of electronic and zero-point Energies -615.059262 Eh
Sum of electronic and thermal Energies -615.045308 Eh
Sum of electronic and thermal Enthalpies -615.044364 Eh
Sum of electronic and thermal Free Energies -615.100547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5943 -2.2305 -1.0311 4.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5794 -83.9384 -78.0735 9.4695 -10.9402 1.6988

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