GENERAL INFO

Title: 000139449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10
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: -272.316923303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4044 0.1175 -0.2624 0.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0256 -39.4383 -45.2271 -0.4776 0.3154 0.2169

JOB |

Energies

Energy Value Units
SCF Done: -272.316911499 Eh
Zero-point correction 0.147814 Eh
Thermal correction to Energy 0.154369 Eh
Thermal correction to Enthalpy 0.155313 Eh
Thermal correction to Gibbs Free Energy 0.117572 Eh
Sum of electronic and zero-point Energies -272.169098 Eh
Sum of electronic and thermal Energies -272.162542 Eh
Sum of electronic and thermal Enthalpies -272.161598 Eh
Sum of electronic and thermal Free Energies -272.199339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4124 -0.0994 0.2573 0.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9690 -39.4783 -45.2423 0.5906 -0.2811 0.1734

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