GENERAL INFO

Title: 000136020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16
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: -999.058570788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0653 -0.0536 0.0538 0.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8322 -127.0568 -158.2512 0.4564 -4.7270 -0.0310

JOB |

Energies

Energy Value Units
SCF Done: -999.058536424 Eh
Zero-point correction 0.329744 Eh
Thermal correction to Energy 0.347538 Eh
Thermal correction to Enthalpy 0.348482 Eh
Thermal correction to Gibbs Free Energy 0.284433 Eh
Sum of electronic and zero-point Energies -998.728792 Eh
Sum of electronic and thermal Energies -998.710998 Eh
Sum of electronic and thermal Enthalpies -998.710054 Eh
Sum of electronic and thermal Free Energies -998.774103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 0.0520 0.0539 0.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8323 -127.0272 -158.2796 0.4778 4.6288 0.0651

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