GENERAL INFO

Title: 000177081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105201
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: -577.214938281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1393 -1.9985 -0.0576 2.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6754 -71.4184 -82.3372 0.2961 -2.2026 0.3521

JOB |

Energies

Energy Value Units
SCF Done: -577.214956847 Eh
Zero-point correction 0.221725 Eh
Thermal correction to Energy 0.235394 Eh
Thermal correction to Enthalpy 0.236338 Eh
Thermal correction to Gibbs Free Energy 0.181796 Eh
Sum of electronic and zero-point Energies -576.993231 Eh
Sum of electronic and thermal Energies -576.979563 Eh
Sum of electronic and thermal Enthalpies -576.978618 Eh
Sum of electronic and thermal Free Energies -577.033161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7248 -1.8687 0.0031 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1991 -68.5972 -82.5298 -5.9637 -0.0064 0.0076

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