GENERAL INFO

Title: 000143011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -310.340925528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 -0.3270 0.0206 0.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8990 -43.7879 -51.0631 0.0911 -1.2347 0.4906

JOB |

Energies

Energy Value Units
SCF Done: -310.340924960 Eh
Zero-point correction 0.152913 Eh
Thermal correction to Energy 0.159939 Eh
Thermal correction to Enthalpy 0.160883 Eh
Thermal correction to Gibbs Free Energy 0.121987 Eh
Sum of electronic and zero-point Energies -310.188012 Eh
Sum of electronic and thermal Energies -310.180986 Eh
Sum of electronic and thermal Enthalpies -310.180042 Eh
Sum of electronic and thermal Free Energies -310.218938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 -0.3243 -0.0228 0.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8965 -43.7742 -51.1593 -0.0051 -1.1151 -0.1530

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