GENERAL INFO

Title: 000092630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -580.564780880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2861 0.5019 -1.8086 2.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8184 -84.4536 -87.1933 2.2635 -4.7954 1.0377

JOB |

Energies

Energy Value Units
SCF Done: -580.564739601 Eh
Zero-point correction 0.271393 Eh
Thermal correction to Energy 0.286682 Eh
Thermal correction to Enthalpy 0.287626 Eh
Thermal correction to Gibbs Free Energy 0.229156 Eh
Sum of electronic and zero-point Energies -580.293347 Eh
Sum of electronic and thermal Energies -580.278057 Eh
Sum of electronic and thermal Enthalpies -580.277113 Eh
Sum of electronic and thermal Free Energies -580.335583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3351 0.6225 -1.7346 2.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5749 -85.3595 -86.6707 1.4537 -4.3812 1.8108

Report data Creative Commons License
This HTML file Creative Commons License