GENERAL INFO

Title: 000061003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -654.544429215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2069 -1.4275 0.0436 4.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5249 -88.8327 -93.0657 19.3301 2.3305 1.6381

JOB |

Energies

Energy Value Units
SCF Done: -654.544430062 Eh
Zero-point correction 0.255036 Eh
Thermal correction to Energy 0.270848 Eh
Thermal correction to Enthalpy 0.271792 Eh
Thermal correction to Gibbs Free Energy 0.210455 Eh
Sum of electronic and zero-point Energies -654.289394 Eh
Sum of electronic and thermal Energies -654.273582 Eh
Sum of electronic and thermal Enthalpies -654.272638 Eh
Sum of electronic and thermal Free Energies -654.333975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1957 -1.4600 -0.0373 4.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5304 -89.1931 -93.0695 19.0804 2.7746 1.3595

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