GENERAL INFO

Title: 000142412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12
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: -501.803632237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2736 0.0522 -0.0064 0.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8351 -68.4520 -78.4346 -0.2053 1.7473 1.1574

JOB |

Energies

Energy Value Units
SCF Done: -501.803621583 Eh
Zero-point correction 0.205208 Eh
Thermal correction to Energy 0.214893 Eh
Thermal correction to Enthalpy 0.215837 Eh
Thermal correction to Gibbs Free Energy 0.169685 Eh
Sum of electronic and zero-point Energies -501.598413 Eh
Sum of electronic and thermal Energies -501.588728 Eh
Sum of electronic and thermal Enthalpies -501.587784 Eh
Sum of electronic and thermal Free Energies -501.633936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2723 -0.0530 0.0258 0.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8296 -68.8181 -78.0753 -0.2824 -1.7319 -2.2007

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