GENERAL INFO

Title: 000098019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.305259859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9075 0.7993 -1.6132 2.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7362 -71.6354 -74.3615 2.0242 -4.4987 7.7782

JOB |

Energies

Energy Value Units
SCF Done: -503.305223535 Eh
Zero-point correction 0.240860 Eh
Thermal correction to Energy 0.253669 Eh
Thermal correction to Enthalpy 0.254613 Eh
Thermal correction to Gibbs Free Energy 0.200605 Eh
Sum of electronic and zero-point Energies -503.064363 Eh
Sum of electronic and thermal Energies -503.051554 Eh
Sum of electronic and thermal Enthalpies -503.050610 Eh
Sum of electronic and thermal Free Energies -503.104618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9126 0.6510 1.6757 2.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1013 -70.3571 -75.6487 -1.5124 -4.2187 -7.4520

Report data Creative Commons License
This HTML file Creative Commons License