GENERAL INFO

Title: 000140955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -347.488238862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2313 -1.0744 -0.0003 4.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5928 -45.4883 -48.4390 -3.3085 -0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -347.488239148 Eh
Zero-point correction 0.150415 Eh
Thermal correction to Energy 0.158558 Eh
Thermal correction to Enthalpy 0.159502 Eh
Thermal correction to Gibbs Free Energy 0.117894 Eh
Sum of electronic and zero-point Energies -347.337825 Eh
Sum of electronic and thermal Energies -347.329681 Eh
Sum of electronic and thermal Enthalpies -347.328737 Eh
Sum of electronic and thermal Free Energies -347.370345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2323 1.0706 -0.0003 4.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3358 -45.4033 -48.4390 -3.2337 0.0010 -0.0003

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