GENERAL INFO

Title: 000229847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.498199689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2745 -7.6359 -0.0411 7.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7075 -97.6753 -93.4120 13.6041 1.4094 -0.2226

JOB |

Energies

Energy Value Units
SCF Done: -728.498206099 Eh
Zero-point correction 0.238499 Eh
Thermal correction to Energy 0.253439 Eh
Thermal correction to Enthalpy 0.254383 Eh
Thermal correction to Gibbs Free Energy 0.196233 Eh
Sum of electronic and zero-point Energies -728.259707 Eh
Sum of electronic and thermal Energies -728.244767 Eh
Sum of electronic and thermal Enthalpies -728.243823 Eh
Sum of electronic and thermal Free Energies -728.301973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 -7.6599 0.3927 7.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7604 -98.2271 -93.3963 -12.6905 1.9812 0.1696

Report data Creative Commons License
This HTML file Creative Commons License