GENERAL INFO

Title: 000143814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77663
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: -348.642004782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 0.5086 -0.6094 0.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5944 -50.4540 -51.2337 -0.5803 0.4913 -2.0119

JOB |

Energies

Energy Value Units
SCF Done: -348.642021025 Eh
Zero-point correction 0.170634 Eh
Thermal correction to Energy 0.180516 Eh
Thermal correction to Enthalpy 0.181460 Eh
Thermal correction to Gibbs Free Energy 0.135827 Eh
Sum of electronic and zero-point Energies -348.471387 Eh
Sum of electronic and thermal Energies -348.461505 Eh
Sum of electronic and thermal Enthalpies -348.460561 Eh
Sum of electronic and thermal Free Energies -348.506194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2414 0.6795 0.4180 0.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6539 -49.3912 -52.2665 0.3031 1.0054 1.4153

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