GENERAL INFO

Title: 000101236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -693.318673786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0893 -2.2850 0.0093 2.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5975 -98.9684 -105.7985 0.3090 4.8088 0.2007

JOB |

Energies

Energy Value Units
SCF Done: -693.318705637 Eh
Zero-point correction 0.256273 Eh
Thermal correction to Energy 0.270377 Eh
Thermal correction to Enthalpy 0.271321 Eh
Thermal correction to Gibbs Free Energy 0.214636 Eh
Sum of electronic and zero-point Energies -693.062433 Eh
Sum of electronic and thermal Energies -693.048329 Eh
Sum of electronic and thermal Enthalpies -693.047384 Eh
Sum of electronic and thermal Free Energies -693.104070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 -2.2860 -0.0044 2.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5300 -98.9451 -106.8513 0.0698 2.4549 -0.0203

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