GENERAL INFO

Title: 000019570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.289944003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1729 0.3929 0.0358 2.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7292 -67.9671 -80.2463 -1.0459 0.0844 -0.2558

JOB |

Energies

Energy Value Units
SCF Done: -577.289930795 Eh
Zero-point correction 0.222450 Eh
Thermal correction to Energy 0.235857 Eh
Thermal correction to Enthalpy 0.236802 Eh
Thermal correction to Gibbs Free Energy 0.182217 Eh
Sum of electronic and zero-point Energies -577.067481 Eh
Sum of electronic and thermal Energies -577.054073 Eh
Sum of electronic and thermal Enthalpies -577.053129 Eh
Sum of electronic and thermal Free Energies -577.107714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1551 0.4826 -0.0036 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9756 -67.8320 -80.2491 0.6718 0.0218 -0.0057

Report data Creative Commons License
This HTML file Creative Commons License