GENERAL INFO

Title: 000227877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.556871910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5169 1.8589 -0.1722 2.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0784 -90.1851 -89.6040 -6.7088 1.9274 -2.1817

JOB |

Energies

Energy Value Units
SCF Done: -654.556904475 Eh
Zero-point correction 0.255567 Eh
Thermal correction to Energy 0.271178 Eh
Thermal correction to Enthalpy 0.272122 Eh
Thermal correction to Gibbs Free Energy 0.211178 Eh
Sum of electronic and zero-point Energies -654.301337 Eh
Sum of electronic and thermal Energies -654.285727 Eh
Sum of electronic and thermal Enthalpies -654.284782 Eh
Sum of electronic and thermal Free Energies -654.345726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5718 -1.7978 -0.2889 2.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5343 -90.3667 -89.3792 -7.2408 -2.3394 2.0590

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