GENERAL INFO

Title: 000075621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47942
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: -617.287043889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9386 0.2165 -0.0027 0.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2532 -81.4300 -100.9515 -0.2102 0.0138 -0.3583

JOB |

Energies

Energy Value Units
SCF Done: -617.287046623 Eh
Zero-point correction 0.245820 Eh
Thermal correction to Energy 0.258906 Eh
Thermal correction to Enthalpy 0.259850 Eh
Thermal correction to Gibbs Free Energy 0.206554 Eh
Sum of electronic and zero-point Energies -617.041227 Eh
Sum of electronic and thermal Energies -617.028141 Eh
Sum of electronic and thermal Enthalpies -617.027197 Eh
Sum of electronic and thermal Free Energies -617.080492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9408 0.2066 0.0016 0.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4087 -81.4342 -100.9580 -0.2743 0.0131 -0.0003

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