GENERAL INFO

Title: 000279976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175014
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: -577.248034843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2464 1.1761 -0.3436 2.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8375 -72.9789 -80.7230 6.3115 -4.1155 5.2453

JOB |

Energies

Energy Value Units
SCF Done: -577.248059653 Eh
Zero-point correction 0.219847 Eh
Thermal correction to Energy 0.234447 Eh
Thermal correction to Enthalpy 0.235391 Eh
Thermal correction to Gibbs Free Energy 0.177527 Eh
Sum of electronic and zero-point Energies -577.028213 Eh
Sum of electronic and thermal Energies -577.013613 Eh
Sum of electronic and thermal Enthalpies -577.012669 Eh
Sum of electronic and thermal Free Energies -577.070532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2229 -1.2502 0.2113 2.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4369 -74.6558 -79.2116 -6.5328 3.0417 6.3063

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