GENERAL INFO

Title: 000102345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 18
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: -1114.46210919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2458 0.6810 -0.0004 0.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0188 -136.2895 -178.6478 1.2884 0.1461 -0.1488

JOB |

Energies

Energy Value Units
SCF Done: -1114.46205362 Eh
Zero-point correction 0.370641 Eh
Thermal correction to Energy 0.391112 Eh
Thermal correction to Enthalpy 0.392056 Eh
Thermal correction to Gibbs Free Energy 0.321551 Eh
Sum of electronic and zero-point Energies -1114.091413 Eh
Sum of electronic and thermal Energies -1114.070942 Eh
Sum of electronic and thermal Enthalpies -1114.069998 Eh
Sum of electronic and thermal Free Energies -1114.140502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2739 0.6702 0.0011 0.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9146 -136.4668 -178.6493 1.4526 0.0003 -0.0022

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