GENERAL INFO

Title: 000076311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12
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: -616.033531005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1108 -0.2865 0.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0511 -81.0285 -98.8113 0.0000 0.0000 1.1454

JOB |

Energies

Energy Value Units
SCF Done: -616.033528638 Eh
Zero-point correction 0.223747 Eh
Thermal correction to Energy 0.235499 Eh
Thermal correction to Enthalpy 0.236443 Eh
Thermal correction to Gibbs Free Energy 0.186137 Eh
Sum of electronic and zero-point Energies -615.809781 Eh
Sum of electronic and thermal Energies -615.798029 Eh
Sum of electronic and thermal Enthalpies -615.797085 Eh
Sum of electronic and thermal Free Energies -615.847391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1158 -0.2844 0.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0512 -81.0713 -98.7623 0.0000 0.0000 1.4460

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