GENERAL INFO

Title: 000143609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.099682990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -1.6461 0.0000 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1209 -66.0426 -65.5804 -0.0018 2.6872 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -428.099682456 Eh
Zero-point correction 0.235674 Eh
Thermal correction to Energy 0.247410 Eh
Thermal correction to Enthalpy 0.248354 Eh
Thermal correction to Gibbs Free Energy 0.198317 Eh
Sum of electronic and zero-point Energies -427.864009 Eh
Sum of electronic and thermal Energies -427.852273 Eh
Sum of electronic and thermal Enthalpies -427.851329 Eh
Sum of electronic and thermal Free Energies -427.901365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6461 0.0000 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0923 -66.5859 -65.6090 0.0000 2.7058 0.0000

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