GENERAL INFO

Title: 000144313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -386.508282238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0000 0.0006 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9134 -52.0321 -63.6069 -0.0001 0.0009 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -386.508282241 Eh
Zero-point correction 0.165400 Eh
Thermal correction to Energy 0.173468 Eh
Thermal correction to Enthalpy 0.174412 Eh
Thermal correction to Gibbs Free Energy 0.132262 Eh
Sum of electronic and zero-point Energies -386.342882 Eh
Sum of electronic and thermal Energies -386.334814 Eh
Sum of electronic and thermal Enthalpies -386.333870 Eh
Sum of electronic and thermal Free Energies -386.376020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0000 0.0006 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9137 -52.0321 -63.6069 0.0000 0.0008 0.0007

Report data Creative Commons License
This HTML file Creative Commons License