GENERAL INFO

Title: 000141313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73454
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: -464.054071590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6628 -0.0068 -1.5068 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6808 -60.6988 -70.4506 -0.0062 -2.2044 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -464.054071197 Eh
Zero-point correction 0.211655 Eh
Thermal correction to Energy 0.223951 Eh
Thermal correction to Enthalpy 0.224895 Eh
Thermal correction to Gibbs Free Energy 0.171927 Eh
Sum of electronic and zero-point Energies -463.842417 Eh
Sum of electronic and thermal Energies -463.830120 Eh
Sum of electronic and thermal Enthalpies -463.829176 Eh
Sum of electronic and thermal Free Energies -463.882144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6601 -0.0049 1.5080 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8780 -60.6989 -70.4864 0.0065 -1.9963 0.0046

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