GENERAL INFO

Title: 000270606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.197758911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 -1.0179 0.2513 1.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8405 -76.1471 -77.9182 -7.8367 -0.0090 2.3084

JOB |

Energies

Energy Value Units
SCF Done: -577.197739140 Eh
Zero-point correction 0.223008 Eh
Thermal correction to Energy 0.235902 Eh
Thermal correction to Enthalpy 0.236846 Eh
Thermal correction to Gibbs Free Energy 0.182555 Eh
Sum of electronic and zero-point Energies -576.974731 Eh
Sum of electronic and thermal Energies -576.961837 Eh
Sum of electronic and thermal Enthalpies -576.960893 Eh
Sum of electronic and thermal Free Energies -577.015184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7549 0.8530 0.3852 1.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2075 -73.0881 -78.5183 -6.5570 -1.3885 -1.5081

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