GENERAL INFO

Title: 000096176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64526
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: -616.283821863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6334 1.3340 -0.6635 2.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6199 -88.6119 -87.6644 4.2104 -2.7049 -6.0852

JOB |

Energies

Energy Value Units
SCF Done: -616.283825343 Eh
Zero-point correction 0.237075 Eh
Thermal correction to Energy 0.250390 Eh
Thermal correction to Enthalpy 0.251334 Eh
Thermal correction to Gibbs Free Energy 0.196184 Eh
Sum of electronic and zero-point Energies -616.046750 Eh
Sum of electronic and thermal Energies -616.033435 Eh
Sum of electronic and thermal Enthalpies -616.032491 Eh
Sum of electronic and thermal Free Energies -616.087641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6305 -1.4639 0.2943 2.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2179 -82.2605 -93.9600 4.7960 -0.2297 1.9511

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