GENERAL INFO

Title: 000180530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 3
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: -730.916566621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5141 0.1522 -0.1007 1.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4831 -97.3621 -96.5709 5.1953 -7.1940 3.4431

JOB |

Energies

Energy Value Units
SCF Done: -730.916559554 Eh
Zero-point correction 0.283082 Eh
Thermal correction to Energy 0.300297 Eh
Thermal correction to Enthalpy 0.301241 Eh
Thermal correction to Gibbs Free Energy 0.233735 Eh
Sum of electronic and zero-point Energies -730.633478 Eh
Sum of electronic and thermal Energies -730.616262 Eh
Sum of electronic and thermal Enthalpies -730.615318 Eh
Sum of electronic and thermal Free Energies -730.682825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5119 0.1855 -0.0686 1.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8606 -100.4176 -93.3429 -8.3913 -2.6973 -0.1015

Report data Creative Commons License
This HTML file Creative Commons License