GENERAL INFO

Title: 000083363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18
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: -809.929123987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6111 -0.3160 0.0031 0.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7105 -106.3691 -131.5422 2.2945 -0.0047 0.0557

JOB |

Energies

Energy Value Units
SCF Done: -809.929139161 Eh
Zero-point correction 0.320918 Eh
Thermal correction to Energy 0.334562 Eh
Thermal correction to Enthalpy 0.335506 Eh
Thermal correction to Gibbs Free Energy 0.281730 Eh
Sum of electronic and zero-point Energies -809.608221 Eh
Sum of electronic and thermal Energies -809.594577 Eh
Sum of electronic and thermal Enthalpies -809.593633 Eh
Sum of electronic and thermal Free Energies -809.647409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6235 0.2915 -0.0032 0.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5993 -106.5588 -131.5419 -2.3169 0.0046 0.0429

Report data Creative Commons License
This HTML file Creative Commons License