GENERAL INFO

Title: 000181150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -464.059489061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6732 2.3090 0.7886 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3280 -63.7353 -70.9768 3.3130 1.0952 -1.5193

JOB |

Energies

Energy Value Units
SCF Done: -464.059521329 Eh
Zero-point correction 0.212284 Eh
Thermal correction to Energy 0.224028 Eh
Thermal correction to Enthalpy 0.224972 Eh
Thermal correction to Gibbs Free Energy 0.175461 Eh
Sum of electronic and zero-point Energies -463.847237 Eh
Sum of electronic and thermal Energies -463.835493 Eh
Sum of electronic and thermal Enthalpies -463.834549 Eh
Sum of electronic and thermal Free Energies -463.884061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5881 -2.3799 0.6300 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6981 -63.9709 -70.8095 3.4301 -0.4856 2.0595

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