GENERAL INFO

Title: 000251195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155215
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: -577.248796513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4916 0.0006 2.2481 2.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5915 -74.9800 -76.6747 0.0008 3.6141 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -577.248792021 Eh
Zero-point correction 0.225669 Eh
Thermal correction to Energy 0.237093 Eh
Thermal correction to Enthalpy 0.238038 Eh
Thermal correction to Gibbs Free Energy 0.188860 Eh
Sum of electronic and zero-point Energies -577.023123 Eh
Sum of electronic and thermal Energies -577.011699 Eh
Sum of electronic and thermal Enthalpies -577.010755 Eh
Sum of electronic and thermal Free Energies -577.059932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5275 0.0002 -2.2400 2.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5805 -74.9801 -76.5290 -0.0003 3.4029 0.0001

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