GENERAL INFO

Title: 000108360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -539.219260442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0354 1.9946 1.9259 5.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5065 -70.7453 -69.8046 -6.3287 -5.9666 -0.8525

JOB |

Energies

Energy Value Units
SCF Done: -539.219256356 Eh
Zero-point correction 0.222808 Eh
Thermal correction to Energy 0.232366 Eh
Thermal correction to Enthalpy 0.233310 Eh
Thermal correction to Gibbs Free Energy 0.188000 Eh
Sum of electronic and zero-point Energies -538.996448 Eh
Sum of electronic and thermal Energies -538.986891 Eh
Sum of electronic and thermal Enthalpies -538.985947 Eh
Sum of electronic and thermal Free Energies -539.031256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9958 2.0160 2.0051 5.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6521 -70.9029 -69.9856 -6.5366 -6.3536 -1.0377

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