GENERAL INFO

Title: 000270561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12
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: -501.886317950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 0.0726 0.0043 0.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0546 -66.8810 -83.8774 -0.2585 -0.1390 0.7296

JOB |

Energies

Energy Value Units
SCF Done: -501.886333256 Eh
Zero-point correction 0.204948 Eh
Thermal correction to Energy 0.215930 Eh
Thermal correction to Enthalpy 0.216874 Eh
Thermal correction to Gibbs Free Energy 0.168076 Eh
Sum of electronic and zero-point Energies -501.681385 Eh
Sum of electronic and thermal Energies -501.670403 Eh
Sum of electronic and thermal Enthalpies -501.669459 Eh
Sum of electronic and thermal Free Energies -501.718257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6973 0.0782 0.0029 0.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2255 -66.8449 -83.9099 0.2846 0.0012 0.0081

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