GENERAL INFO

Title: 000034695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27966
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: -310.347089293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5575 0.3726 0.0240 0.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2150 -44.6747 -51.0000 -1.1316 0.1892 -1.6083

JOB |

Energies

Energy Value Units
SCF Done: -310.347081738 Eh
Zero-point correction 0.153667 Eh
Thermal correction to Energy 0.160860 Eh
Thermal correction to Enthalpy 0.161804 Eh
Thermal correction to Gibbs Free Energy 0.122385 Eh
Sum of electronic and zero-point Energies -310.193415 Eh
Sum of electronic and thermal Energies -310.186222 Eh
Sum of electronic and thermal Enthalpies -310.185278 Eh
Sum of electronic and thermal Free Energies -310.224697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6010 -0.2963 0.0361 0.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9833 -44.8931 -51.0918 -1.0170 -0.3377 1.3907

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