GENERAL INFO

Title: 000143808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -348.639207967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0380 -0.8011 1.3115 1.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4742 -51.6326 -48.5484 -1.2004 0.3503 -2.7449

JOB |

Energies

Energy Value Units
SCF Done: -348.639210096 Eh
Zero-point correction 0.170133 Eh
Thermal correction to Energy 0.180582 Eh
Thermal correction to Enthalpy 0.181526 Eh
Thermal correction to Gibbs Free Energy 0.133672 Eh
Sum of electronic and zero-point Energies -348.469077 Eh
Sum of electronic and thermal Energies -348.458628 Eh
Sum of electronic and thermal Enthalpies -348.457684 Eh
Sum of electronic and thermal Free Energies -348.505538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 1.5290 0.1518 1.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4975 -47.1419 -53.1837 0.8151 1.1355 0.3797

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