GENERAL INFO

Title: 000143448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8
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: -271.039969750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1036 -0.3735 0.0051 0.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1698 -42.3477 -42.3532 1.9567 -0.1673 -0.0667

JOB |

Energies

Energy Value Units
SCF Done: -271.039966208 Eh
Zero-point correction 0.119117 Eh
Thermal correction to Energy 0.127478 Eh
Thermal correction to Enthalpy 0.128422 Eh
Thermal correction to Gibbs Free Energy 0.086537 Eh
Sum of electronic and zero-point Energies -270.920849 Eh
Sum of electronic and thermal Energies -270.912488 Eh
Sum of electronic and thermal Enthalpies -270.911544 Eh
Sum of electronic and thermal Free Energies -270.953430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1008 0.3743 0.0005 0.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1959 -42.3631 -42.3578 1.9997 -0.0075 0.0146

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