GENERAL INFO

Title: 000144215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14
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: -503.050804843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8068 0.0000 -0.1081 0.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4478 -72.7275 -78.6161 0.0003 -1.6680 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -503.050800603 Eh
Zero-point correction 0.231216 Eh
Thermal correction to Energy 0.240410 Eh
Thermal correction to Enthalpy 0.241354 Eh
Thermal correction to Gibbs Free Energy 0.197105 Eh
Sum of electronic and zero-point Energies -502.819584 Eh
Sum of electronic and thermal Energies -502.810391 Eh
Sum of electronic and thermal Enthalpies -502.809447 Eh
Sum of electronic and thermal Free Energies -502.853695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8052 0.0000 -0.1192 0.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5466 -72.7275 -78.6631 0.0002 -1.6244 0.0004

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