GENERAL INFO

Title: 000007390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4461
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: -428.170984648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 0.0091 0.0601 0.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1124 -64.3487 -71.9539 0.0628 0.1898 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -428.170984598 Eh
Zero-point correction 0.235715 Eh
Thermal correction to Energy 0.247795 Eh
Thermal correction to Enthalpy 0.248739 Eh
Thermal correction to Gibbs Free Energy 0.196874 Eh
Sum of electronic and zero-point Energies -427.935270 Eh
Sum of electronic and thermal Energies -427.923189 Eh
Sum of electronic and thermal Enthalpies -427.922245 Eh
Sum of electronic and thermal Free Energies -427.974111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 -0.0092 0.0601 0.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1147 -64.3486 -71.9534 0.0643 -0.2018 0.0000

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