GENERAL INFO

Title: 000138022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -310.313557578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0017 -0.0019 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0842 -45.4092 -52.3798 -1.5759 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -310.313557885 Eh
Zero-point correction 0.148569 Eh
Thermal correction to Energy 0.158343 Eh
Thermal correction to Enthalpy 0.159287 Eh
Thermal correction to Gibbs Free Energy 0.112961 Eh
Sum of electronic and zero-point Energies -310.164989 Eh
Sum of electronic and thermal Energies -310.155215 Eh
Sum of electronic and thermal Enthalpies -310.154271 Eh
Sum of electronic and thermal Free Energies -310.200597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0017 0.0019 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0748 -45.4185 -52.3799 1.5600 -0.0003 0.0000

Report data Creative Commons License
This HTML file Creative Commons License