GENERAL INFO

Title: 000252325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10
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: -348.452683574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6075 0.1171 -0.0058 0.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5647 -47.5978 -59.5141 0.4487 -0.0214 -0.6889

JOB |

Energies

Energy Value Units
SCF Done: -348.452685688 Eh
Zero-point correction 0.158652 Eh
Thermal correction to Energy 0.167088 Eh
Thermal correction to Enthalpy 0.168032 Eh
Thermal correction to Gibbs Free Energy 0.125143 Eh
Sum of electronic and zero-point Energies -348.294034 Eh
Sum of electronic and thermal Energies -348.285598 Eh
Sum of electronic and thermal Enthalpies -348.284654 Eh
Sum of electronic and thermal Free Energies -348.327543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6069 0.1202 0.0007 0.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7086 -47.5566 -59.5538 0.4373 0.0081 -0.0060

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