GENERAL INFO

Title: 000187815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111237
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: -428.176622682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1534 -0.7002 0.0850 0.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4971 -63.9090 -71.3150 -0.4049 0.8428 0.3066

JOB |

Energies

Energy Value Units
SCF Done: -428.176611247 Eh
Zero-point correction 0.236054 Eh
Thermal correction to Energy 0.248389 Eh
Thermal correction to Enthalpy 0.249333 Eh
Thermal correction to Gibbs Free Energy 0.197658 Eh
Sum of electronic and zero-point Energies -427.940558 Eh
Sum of electronic and thermal Energies -427.928222 Eh
Sum of electronic and thermal Enthalpies -427.927278 Eh
Sum of electronic and thermal Free Energies -427.978954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1470 0.6971 0.1157 0.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5565 -63.9706 -71.2663 -0.3963 -1.1504 -0.0442

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