GENERAL INFO

Title: 000252324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154366
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: -348.448908941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3209 -0.2732 0.0797 0.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7029 -48.0007 -59.0638 -0.7656 -0.3156 -0.9372

JOB |

Energies

Energy Value Units
SCF Done: -348.448875373 Eh
Zero-point correction 0.159090 Eh
Thermal correction to Energy 0.167329 Eh
Thermal correction to Enthalpy 0.168274 Eh
Thermal correction to Gibbs Free Energy 0.125668 Eh
Sum of electronic and zero-point Energies -348.289785 Eh
Sum of electronic and thermal Energies -348.281546 Eh
Sum of electronic and thermal Enthalpies -348.280602 Eh
Sum of electronic and thermal Free Energies -348.323208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3451 0.2518 0.0373 0.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6619 -48.0633 -59.0998 -0.5721 0.7934 -0.4131

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