GENERAL INFO

Title: 000078462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53097
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: -616.281440080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 0.0035 0.3179 0.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7840 -89.6555 -82.9348 -2.9943 -0.0164 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -616.281442006 Eh
Zero-point correction 0.235929 Eh
Thermal correction to Energy 0.249639 Eh
Thermal correction to Enthalpy 0.250584 Eh
Thermal correction to Gibbs Free Energy 0.194621 Eh
Sum of electronic and zero-point Energies -616.045513 Eh
Sum of electronic and thermal Energies -616.031803 Eh
Sum of electronic and thermal Enthalpies -616.030858 Eh
Sum of electronic and thermal Free Energies -616.086821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.3180 0.0033 0.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5948 -82.9628 -89.8446 0.0148 -2.6215 0.0122

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