GENERAL INFO

Title: 000089708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12
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: -425.773571014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 0.4953 -0.0003 0.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7682 -59.3386 -69.7017 1.4058 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -425.773573813 Eh
Zero-point correction 0.192496 Eh
Thermal correction to Energy 0.202319 Eh
Thermal correction to Enthalpy 0.203263 Eh
Thermal correction to Gibbs Free Energy 0.157989 Eh
Sum of electronic and zero-point Energies -425.581078 Eh
Sum of electronic and thermal Energies -425.571255 Eh
Sum of electronic and thermal Enthalpies -425.570310 Eh
Sum of electronic and thermal Free Energies -425.615585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2741 -0.4996 0.0003 0.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7753 -59.3963 -69.7017 -1.4306 -0.0005 0.0000

Report data Creative Commons License
This HTML file Creative Commons License