GENERAL INFO

Title: 000009149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10
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: -500.702215981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 -0.6624 -0.0002 0.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3476 -64.7021 -81.7095 1.4673 0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -500.702218521 Eh
Zero-point correction 0.185184 Eh
Thermal correction to Energy 0.194194 Eh
Thermal correction to Enthalpy 0.195138 Eh
Thermal correction to Gibbs Free Energy 0.151140 Eh
Sum of electronic and zero-point Energies -500.517034 Eh
Sum of electronic and thermal Energies -500.508025 Eh
Sum of electronic and thermal Enthalpies -500.507081 Eh
Sum of electronic and thermal Free Energies -500.551078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8197 0.2955 0.0002 0.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9682 -66.1259 -81.7094 -1.0103 -0.0006 0.0007

Report data Creative Commons License
This HTML file Creative Commons License