GENERAL INFO

Title: 000007407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -348.449982638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.3824 -0.0953 0.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9344 -47.9775 -59.3318 -0.9951 -0.1968 -0.0805

JOB |

Energies

Energy Value Units
SCF Done: -348.449978368 Eh
Zero-point correction 0.158963 Eh
Thermal correction to Energy 0.167125 Eh
Thermal correction to Enthalpy 0.168069 Eh
Thermal correction to Gibbs Free Energy 0.125727 Eh
Sum of electronic and zero-point Energies -348.291015 Eh
Sum of electronic and thermal Energies -348.282853 Eh
Sum of electronic and thermal Enthalpies -348.281909 Eh
Sum of electronic and thermal Free Energies -348.324252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.3852 0.0833 0.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8940 -48.0444 -59.3197 0.9628 -0.0525 0.4542

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