GENERAL INFO

Title: 000221645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.371293765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7144 0.7379 -0.0006 1.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0040 -74.8026 -89.2591 9.6482 -0.0112 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -652.371290741 Eh
Zero-point correction 0.229304 Eh
Thermal correction to Energy 0.242149 Eh
Thermal correction to Enthalpy 0.243093 Eh
Thermal correction to Gibbs Free Energy 0.188118 Eh
Sum of electronic and zero-point Energies -652.141987 Eh
Sum of electronic and thermal Energies -652.129142 Eh
Sum of electronic and thermal Enthalpies -652.128198 Eh
Sum of electronic and thermal Free Energies -652.183172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7013 -0.7675 0.0000 1.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8889 -75.2107 -89.2590 9.5018 -0.0023 -0.0031

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