GENERAL INFO

Title: 000015304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -617.287756401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.7379 -0.0057 0.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6442 -81.6983 -100.9276 0.0005 0.0108 -0.3388

JOB |

Energies

Energy Value Units
SCF Done: -617.287756607 Eh
Zero-point correction 0.245233 Eh
Thermal correction to Energy 0.258618 Eh
Thermal correction to Enthalpy 0.259562 Eh
Thermal correction to Gibbs Free Energy 0.204914 Eh
Sum of electronic and zero-point Energies -617.042523 Eh
Sum of electronic and thermal Energies -617.029139 Eh
Sum of electronic and thermal Enthalpies -617.028195 Eh
Sum of electronic and thermal Free Energies -617.082843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.7379 0.0077 0.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6442 -81.8084 -100.9336 0.0002 -0.0159 -0.0081

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