GENERAL INFO

Title: 000161993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101412
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: -503.258259552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0597 -0.7311 -0.9380 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6498 -75.3713 -71.0951 -5.7665 -3.5843 -1.1828

JOB |

Energies

Energy Value Units
SCF Done: -503.258244030 Eh
Zero-point correction 0.241352 Eh
Thermal correction to Energy 0.253131 Eh
Thermal correction to Enthalpy 0.254075 Eh
Thermal correction to Gibbs Free Energy 0.203123 Eh
Sum of electronic and zero-point Energies -503.016892 Eh
Sum of electronic and thermal Energies -503.005113 Eh
Sum of electronic and thermal Enthalpies -503.004169 Eh
Sum of electronic and thermal Free Energies -503.055121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0562 0.8195 -0.8739 3.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0954 -75.6510 -70.9129 -5.9731 3.3308 1.1033

Report data Creative Commons License
This HTML file Creative Commons License