GENERAL INFO

Title: 000051117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -807.597561014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7867 0.2264 -0.0024 0.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4124 -103.8301 -130.1284 -1.1173 0.1226 0.3385

JOB |

Energies

Energy Value Units
SCF Done: -807.597502576 Eh
Zero-point correction 0.277537 Eh
Thermal correction to Energy 0.292314 Eh
Thermal correction to Enthalpy 0.293259 Eh
Thermal correction to Gibbs Free Energy 0.236291 Eh
Sum of electronic and zero-point Energies -807.319965 Eh
Sum of electronic and thermal Energies -807.305188 Eh
Sum of electronic and thermal Enthalpies -807.304244 Eh
Sum of electronic and thermal Free Energies -807.361212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 -0.2084 0.0019 0.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4765 -103.8848 -130.1323 0.9831 -0.0059 0.0029

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