GENERAL INFO

Title: 000007702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4177
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: -464.048447229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1603 -1.5287 -0.0985 1.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3706 -62.0981 -70.4593 -6.8343 0.5481 0.6421

JOB |

Energies

Energy Value Units
SCF Done: -464.048428790 Eh
Zero-point correction 0.213246 Eh
Thermal correction to Energy 0.224810 Eh
Thermal correction to Enthalpy 0.225755 Eh
Thermal correction to Gibbs Free Energy 0.174400 Eh
Sum of electronic and zero-point Energies -463.835183 Eh
Sum of electronic and thermal Energies -463.823618 Eh
Sum of electronic and thermal Enthalpies -463.822674 Eh
Sum of electronic and thermal Free Energies -463.874028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1915 -1.5242 0.1113 1.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0637 -62.5193 -70.4996 -6.6988 1.4277 -0.3962

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