GENERAL INFO

Title: 000297360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.200055109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6135 2.7564 -0.0039 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8582 -62.4034 -75.2463 0.2706 0.0580 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -539.200051594 Eh
Zero-point correction 0.215225 Eh
Thermal correction to Energy 0.228782 Eh
Thermal correction to Enthalpy 0.229726 Eh
Thermal correction to Gibbs Free Energy 0.175998 Eh
Sum of electronic and zero-point Energies -538.984827 Eh
Sum of electronic and thermal Energies -538.971270 Eh
Sum of electronic and thermal Enthalpies -538.970326 Eh
Sum of electronic and thermal Free Energies -539.024053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5421 -2.7713 -0.0009 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8506 -62.5049 -75.2468 0.4195 0.0044 0.0019

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