GENERAL INFO

Title: 000137993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70563
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: -310.327129822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1789 0.0000 0.1800 0.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6080 -47.1347 -47.0849 0.0000 0.4752 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -310.327138881 Eh
Zero-point correction 0.155316 Eh
Thermal correction to Energy 0.160997 Eh
Thermal correction to Enthalpy 0.161941 Eh
Thermal correction to Gibbs Free Energy 0.126141 Eh
Sum of electronic and zero-point Energies -310.171823 Eh
Sum of electronic and thermal Energies -310.166142 Eh
Sum of electronic and thermal Enthalpies -310.165198 Eh
Sum of electronic and thermal Free Energies -310.200998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1762 0.0000 -0.1826 0.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5986 -47.1347 -47.0917 0.0000 0.4966 0.0000

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