GENERAL INFO

Title: 000016457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.277454292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6655 -0.1142 1.7238 1.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1909 -66.8637 -81.3598 0.3131 10.1223 1.9931

JOB |

Energies

Energy Value Units
SCF Done: -577.277494897 Eh
Zero-point correction 0.222481 Eh
Thermal correction to Energy 0.235983 Eh
Thermal correction to Enthalpy 0.236927 Eh
Thermal correction to Gibbs Free Energy 0.179408 Eh
Sum of electronic and zero-point Energies -577.055014 Eh
Sum of electronic and thermal Energies -577.041512 Eh
Sum of electronic and thermal Enthalpies -577.040568 Eh
Sum of electronic and thermal Free Energies -577.098087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 -0.3347 -1.7119 1.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5362 -67.6006 -81.1639 1.7117 9.3844 -4.3533

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