GENERAL INFO

Title: 000137644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70841
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: -272.303812965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 -0.4569 -0.0248 0.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4263 -42.2397 -43.9230 -0.5321 1.3481 -0.6099

JOB |

Energies

Energy Value Units
SCF Done: -272.303799178 Eh
Zero-point correction 0.148996 Eh
Thermal correction to Energy 0.154990 Eh
Thermal correction to Enthalpy 0.155934 Eh
Thermal correction to Gibbs Free Energy 0.119656 Eh
Sum of electronic and zero-point Energies -272.154804 Eh
Sum of electronic and thermal Energies -272.148809 Eh
Sum of electronic and thermal Enthalpies -272.147865 Eh
Sum of electronic and thermal Free Energies -272.184144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1738 -0.4708 -0.0299 0.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3133 -42.3377 -43.9800 -0.4261 1.3302 -0.4697

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