GENERAL INFO

Title: 000143583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77837
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: -348.314414467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2979 -0.0726 0.0498 0.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2372 -52.4418 -53.6671 1.6672 0.1022 -0.5965

JOB |

Energies

Energy Value Units
SCF Done: -348.314299883 Eh
Zero-point correction 0.159972 Eh
Thermal correction to Energy 0.166313 Eh
Thermal correction to Enthalpy 0.167257 Eh
Thermal correction to Gibbs Free Energy 0.129849 Eh
Sum of electronic and zero-point Energies -348.154328 Eh
Sum of electronic and thermal Energies -348.147987 Eh
Sum of electronic and thermal Enthalpies -348.147043 Eh
Sum of electronic and thermal Free Energies -348.184451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2735 0.1397 -0.0447 0.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5120 -53.1348 -53.6952 -1.4360 0.0121 -0.6031

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