GENERAL INFO

Title: 000010694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6443
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: -464.074395078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6347 -0.1550 0.0109 1.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7564 -63.7466 -69.9534 -5.0322 -0.0167 0.0402

JOB |

Energies

Energy Value Units
SCF Done: -464.074403604 Eh
Zero-point correction 0.211309 Eh
Thermal correction to Energy 0.223636 Eh
Thermal correction to Enthalpy 0.224580 Eh
Thermal correction to Gibbs Free Energy 0.174193 Eh
Sum of electronic and zero-point Energies -463.863095 Eh
Sum of electronic and thermal Energies -463.850767 Eh
Sum of electronic and thermal Enthalpies -463.849823 Eh
Sum of electronic and thermal Free Energies -463.900211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6326 -0.1758 -0.0109 1.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6615 -63.8669 -69.9535 4.9326 -0.0129 -0.0366

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