GENERAL INFO

Title: 000298924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188467
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: -577.291153151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2760 -1.1432 -0.4800 1.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8598 -73.8182 -77.8351 -4.5227 -3.1228 -3.1408

JOB |

Energies

Energy Value Units
SCF Done: -577.291162947 Eh
Zero-point correction 0.221786 Eh
Thermal correction to Energy 0.235585 Eh
Thermal correction to Enthalpy 0.236529 Eh
Thermal correction to Gibbs Free Energy 0.180710 Eh
Sum of electronic and zero-point Energies -577.069377 Eh
Sum of electronic and thermal Energies -577.055578 Eh
Sum of electronic and thermal Enthalpies -577.054634 Eh
Sum of electronic and thermal Free Energies -577.110453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3406 -1.0725 0.4669 1.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2322 -73.3321 -77.7645 4.4412 -3.1752 3.0818

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