GENERAL INFO

Title: 000143226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -577.195739449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2709 0.2146 0.1257 0.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4823 -73.7538 -80.2405 -9.7517 0.6039 1.0515

JOB |

Energies

Energy Value Units
SCF Done: -577.195727724 Eh
Zero-point correction 0.223021 Eh
Thermal correction to Energy 0.235812 Eh
Thermal correction to Enthalpy 0.236756 Eh
Thermal correction to Gibbs Free Energy 0.182945 Eh
Sum of electronic and zero-point Energies -576.972707 Eh
Sum of electronic and thermal Energies -576.959916 Eh
Sum of electronic and thermal Enthalpies -576.958972 Eh
Sum of electronic and thermal Free Energies -577.012782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2685 -0.2295 -0.1027 0.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2021 -73.8985 -80.4171 9.5005 -1.3784 0.4818

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