GENERAL INFO

Title: 000036312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23862
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: -348.681211984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4312 0.2786 1.2026 1.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3588 -47.3652 -51.4917 -1.1676 -4.6051 -0.7010

JOB |

Energies

Energy Value Units
SCF Done: -348.681206821 Eh
Zero-point correction 0.174143 Eh
Thermal correction to Energy 0.182357 Eh
Thermal correction to Enthalpy 0.183301 Eh
Thermal correction to Gibbs Free Energy 0.142323 Eh
Sum of electronic and zero-point Energies -348.507064 Eh
Sum of electronic and thermal Energies -348.498850 Eh
Sum of electronic and thermal Enthalpies -348.497906 Eh
Sum of electronic and thermal Free Energies -348.538884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3775 0.3074 -1.2572 1.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7968 -47.4075 -51.8258 1.1133 -4.4637 0.8014

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