GENERAL INFO

Title: 000141124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -272.300935115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0667 -0.3674 -0.0003 0.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7111 -38.6734 -48.6541 0.3720 0.0004 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -272.300933896 Eh
Zero-point correction 0.144313 Eh
Thermal correction to Energy 0.152510 Eh
Thermal correction to Enthalpy 0.153454 Eh
Thermal correction to Gibbs Free Energy 0.112128 Eh
Sum of electronic and zero-point Energies -272.156621 Eh
Sum of electronic and thermal Energies -272.148424 Eh
Sum of electronic and thermal Enthalpies -272.147480 Eh
Sum of electronic and thermal Free Energies -272.188806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0720 0.3663 0.0002 0.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7024 -38.7135 -48.6540 -0.3925 -0.0001 0.0017

Report data Creative Commons License
This HTML file Creative Commons License