GENERAL INFO

Title: 000145403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79363
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: -463.981013400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0301 -1.6745 1.0325 2.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2536 -62.8462 -67.2375 -5.2956 2.1728 -0.3345

JOB |

Energies

Energy Value Units
SCF Done: -463.981001929 Eh
Zero-point correction 0.214441 Eh
Thermal correction to Energy 0.224327 Eh
Thermal correction to Enthalpy 0.225271 Eh
Thermal correction to Gibbs Free Energy 0.179277 Eh
Sum of electronic and zero-point Energies -463.766560 Eh
Sum of electronic and thermal Energies -463.756675 Eh
Sum of electronic and thermal Enthalpies -463.755731 Eh
Sum of electronic and thermal Free Energies -463.801725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9753 -1.7519 -0.9537 2.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7867 -63.1487 -67.3608 5.3932 1.8730 -0.0538

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