GENERAL INFO

Title: 000142873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76040
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: -386.427305164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4912 0.0000 0.0001 0.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4794 -52.3786 -59.9662 0.0008 -0.0001 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -386.427305160 Eh
Zero-point correction 0.163785 Eh
Thermal correction to Energy 0.171707 Eh
Thermal correction to Enthalpy 0.172651 Eh
Thermal correction to Gibbs Free Energy 0.131716 Eh
Sum of electronic and zero-point Energies -386.263520 Eh
Sum of electronic and thermal Energies -386.255598 Eh
Sum of electronic and thermal Enthalpies -386.254654 Eh
Sum of electronic and thermal Free Energies -386.295589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4912 0.0000 0.0000 0.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4632 -52.3786 -59.9662 0.0001 -0.0002 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License