GENERAL INFO

Title: 000141820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 1
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: -616.283590736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1571 -1.0180 -0.3046 1.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0320 -83.2897 -95.1114 2.2420 5.7029 0.2958

JOB |

Energies

Energy Value Units
SCF Done: -616.283596110 Eh
Zero-point correction 0.237609 Eh
Thermal correction to Energy 0.250809 Eh
Thermal correction to Enthalpy 0.251753 Eh
Thermal correction to Gibbs Free Energy 0.194694 Eh
Sum of electronic and zero-point Energies -616.045987 Eh
Sum of electronic and thermal Energies -616.032788 Eh
Sum of electronic and thermal Enthalpies -616.031843 Eh
Sum of electronic and thermal Free Energies -616.088903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1492 -1.0301 -0.2941 1.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1209 -83.2174 -95.1946 2.3562 5.4893 0.3078

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