GENERAL INFO

Title: 000013024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -386.513779343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7228 0.3477 -0.0571 0.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5848 -53.3338 -63.4687 -0.6584 1.2591 -1.6441

JOB |

Energies

Energy Value Units
SCF Done: -386.513756026 Eh
Zero-point correction 0.165798 Eh
Thermal correction to Energy 0.173848 Eh
Thermal correction to Enthalpy 0.174793 Eh
Thermal correction to Gibbs Free Energy 0.133255 Eh
Sum of electronic and zero-point Energies -386.347958 Eh
Sum of electronic and thermal Energies -386.339908 Eh
Sum of electronic and thermal Enthalpies -386.338964 Eh
Sum of electronic and thermal Free Energies -386.380501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7409 -0.3055 -0.0664 0.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6331 -53.4567 -63.4138 -0.5364 -1.4684 1.6594

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